4-Thiazolidinone, 3-methyl-2-thioxo-

HCID 72900

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Basic information

CAS: 4807-55-0
Standard SMILES: CN1C(=O)CSC1=S
InChIKey: JKLZCQWVERBDEZ-UHFFFAOYSA-N
Molecular formula: C4H5NOS2
Average molar mass: 147.2 g/mol
Monoisotopic mass: 146.98125578

Names & identifiers

Preferred name: 4-Thiazolidinone, 3-methyl-2-thioxo-
IUPAC: 3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
English name: 3-Methylrhodanine
Molecular formula: C4H5NOS2
Molecular weight: 147.22

Names & synonyms

3-MethylrhodanineN-MethylrhodanineMethylrhodanineRhodanine, N-methyl-Rhodanine, 3-methyl-4-Thiazolidinone, 3-methyl-2-thioxo-USAF T-2NSC 65351NSC 14787NSC 42903EINECS 225-367-6BRN 0113456

Show more names

SKL396AKOS B0291013-Methylrodaninn-methyl-rhodanin3-methyl-rhodanin3-Methylrhodanide

RefChem:527006225-367-64807-55-03-methyl-2-sulfanylidene-1,3-thiazolidin-4-one3-methyl-2-thioxothiazolidin-4-one3-Methyl-2-thioxo-thiazolidin-4-oneMFCD000054903-methyl-2-thioxo-1,3-thiazolan-4-one

Database identifiers

CAS: 4807-55-0
PubChem CID: 72900
DTXSID: DTXSID4063612
ChEMBL: CHEMBL224043
EC Number: 225-367-6
Nikkaji: J54.295D

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 77.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 145

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 69 · 69-71 °C(lit.)
Boiling point: 213.4 · 213.4±23.0 °C(Predicted)
Density: 1.344 · 1.344 (estimate)
refractive index: 1.513 · 1.5130 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: crystals
pka: -1.76 · -1.76±0.20(Predicted)
InChI: 1S/C4H5NOS2/c1-5-3(6)2-8-4(5)7/h2H2,1H3
InChIKey: JKLZCQWVERBDEZ-UHFFFAOYSA-N
SMILES: CN1C(=O)CSC1=S
EPA Substance Registry System: 4 · 4-Thiazolidinone, 3-methyl-2-thioxo- (4807-55-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-28-36/37/39-45
WGK Germany: 3 · 3
RTECS: 8400000 · VI8400000
TSCA: TSCA listed
HS Code: 2934100090 · 2934100090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: VI8400000
hs_code: 2934100090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-28-36/37/39-45
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338