Basic information
- CAS
6317-17-5- Standard SMILES
O=C(O)CSC(=S)N1CCOCC1- InChIKey
JCECLSATASZQQB-UHFFFAOYSA-N- Molecular formula
- C7H11NO3S2
- Average molar mass
- 221.3 g/mol
- Monoisotopic mass
- 221.01803556
Names & identifiers
- Preferred name
- 2-(Morpholine-4-carbothioylsulfanyl)acetic acid
- IUPAC
- 2-(morpholine-4-carbothioylsulfanyl)acetic acid
- English name
- 2-(morpholine-4-carbothioylsulfanyl)acetic acid
- Molecular formula
- C7H11NO3S2
- Molecular weight
- 221.3
Names & synonyms
6317-17-52-(morpholine-4-carbothioylsulfanyl)acetic acidNSC40463Acetic acid,2-[(4-morpholinylthioxomethyl)thio]-2-((morpholine-4-carbonothioyl)thio)acetic acid[(Morpholine-4-carbothioyl)sulfanyl]acetic acidChemDiv3_003862Oprea1_484604Oprea1_636408DTXSID40285096HMS1483P12NSC-40463
Show more names
Acetic acid, 2-[(4-morpholinylthioxomethyl)thio]-
STK249711AKOS000349109IDI1_021772ST509005172-(morpholin-4-ylthioxomethylthio)acetic acid[(4-morpholinylcarbothioyl)sulfanyl]acetic acid[(Morpholin-4-ylcarbonothioyl)thio]acetic acid[(morpholin-4-ylcarbonothioyl)sulfanyl]acetic acid
Database identifiers
- CAS
6317-17-5- PubChem CID
- 237170
- DTXSID
DTXSID40285096- Nikkaji
- J1.107.415D
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Melting point
- 169 · 169-170 °C(Solv: isopropanol (67-63-0))
- Boiling point
- 389.8 · 389.8±52.0 °C(Predicted)
- Density
- 1.448 · 1.448±0.06 g/cm3(Predicted)
- pka
- 3.27 · 3.27±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
HONEST JOY HOLDINGS LIMITED[email protected]
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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