2-(Carbamimidoylsulfanyl)ethanesulfonic acid
Basic information
- CAS
25985-57-3- Standard SMILES
N=C(N)SCCS(=O)(=O)O- InChIKey
LTHWZZOUNJCHES-UHFFFAOYSA-N- Molecular formula
- C3H8N2O3S2
- Average molar mass
- 184.2 g/mol
- Monoisotopic mass
- 183.99763447
Names & identifiers
- Preferred name
- 2-(Carbamimidoylsulfanyl)ethanesulfonic acid
- IUPAC
- 2-carbamimidoylsulfanylethanesulfonic acid
- English name
- 2-(Amidinothio)ethanesulfonic acid
- Molecular formula
- C3H8N2O3S2
- Molecular weight
- 184.24
Names & synonyms
2-[(Aminoiminomethyl)thio]ethanesulfonic acid2-Sulfoethyl carbamimidothioateEthanesulfonic acid, 2-[(aminoiminomethyl)thio]-Q288RVR1N9Carbamimidothioic acid, 2-sulfoethyl ester2-(2-Sulphonatoethyl)isothiouroniumEINECS 247-391-6Ethanesulfonic acid, 2-((aminoiminomethyl)thio)-DTXSID908853232-(CARBAMIMIDOYLSULFANYL)ETHANESULFONIC ACIDMESNA IMPURITY A [EP IMPURITY]PSEUDOUREA, 2-(2-SULFOETHYL)-
Show more names
AURORA KA-347Mesna Impurity AMesna EP Impurity A2-(2-Sulfoethyl)pseudoureaamidinothioethanesulfonicacid2-Sulfoethylcarbamimidothioate2-(S-thiouronium)ethanesulfonate2-(Amidinothio)ethanesulfonic acidMesna Impurity 1(Mesna EP Impurity A)
THIOURONIUM ETHANESULFONIC ACID [USP IMPURITY]MESNA IMPURITY A (EP IMPURITY)2-((Aminoiminomethyl)thio)ethanesulfonic acidTHIOURONIUM ETHANESULFONIC ACID (USP IMPURITY)RefChem:460102DTXCID3021354025985-57-32-(carbamimidoylthio)ethanesulfonic acid
Database identifiers
- CAS
25985-57-3- PubChem CID
- 117698
- DTXSID
DTXSID90885323- UNII
- Q288RVR1N9
- EC Number
- 247-391-6
- Nikkaji
- J308.366G
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Melting point
- 209 · 209-270 °C
- Density
- 1.73 · 1.73±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Methanol (Slightly, Heated, Sonicated), Water (Slightly, Heated)
- form
- Solid
- pka
- 1.08 · 1.08±0.50(Predicted)
- color
- White to Off-White
- LogP
- -2.49 · -2.49
- FDA UNII
- 288 RVR1N9 · Q288RVR1N9
- EPA Substance Registry System
- 2 · Ethanesulfonic acid, 2-[(aminoiminomethyl)thio]- (25985-57-3)
- TSCA
- TSCA listed
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
Warning
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 2-(2-sulphonatoethyl)isothiouronium (EC: 247-391-6)
Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)
Safety data
- tsca
- TSCA listed
- REACH Registrations
- Active
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationEthanesulfonic acid, 2-[(aminoiminomethyl)thio]-: INACTIVE
Applications
Uses2-(2-Sulfoethyl)pseudourea (Mesna EP Impurity A) is an impurity of Mesna (M225750). An amidinosulfonate used in dyes, topical compositions in cosmetics as well as in formulations of gray hair-preventing agents.
Uses2-(AMIDINOTHIO)ETHANESULFONIC ACID is an impurity of Mesna (M225750). An amidinosulfonate used in dyes, topical compositions in cosmetics as well as in formulations of gray hair-preventing agents.
Suppliers
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Compound notes
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