2-(Dimethylamino)-3-(methylthio)-4-thioxo-2-cyclobuten-1-one

HCID 339341

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Basic information

CAS: 80179-67-5
Standard SMILES: CSc1c(N(C)C)c(=O)c1=S
InChIKey: FQUOLWGCPIHCAK-UHFFFAOYSA-N
Molecular formula: C7H9NOS2
Average molar mass: 187.3 g/mol
Monoisotopic mass: 187.01255626

Names & identifiers

Preferred name: 2-(Dimethylamino)-3-(methylthio)-4-thioxo-2-cyclobuten-1-one
IUPAC: 2-(dimethylamino)-3-methylsulfanyl-4-sulfanylidenecyclobut-2-en-1-one

Names & synonyms

80179-67-52-(Dimethylamino)-3-(methylthio)-4-thioxo-2-cyclobuten-1-one796PYV4UBDNSC365560UNII-796PYV4UBDNSC 365560MLS003171216NSC-365560CHEMBL4296881DTXSID70230135SMR001875122DS-004062

Show more names

2-(dimethylamino)-3-methylsulfanyl-4-thioxo-cyclobut-2-en-1-one2-(Dimethylamino)-3-(methylsulfanyl)-4-sulfanylidenecyclobut-2-en-1-one2-CYCLOBUTEN-1-ONE, 2-(DIMETHYLAMINO)-3-(METHYLTHIO)-4-THIOXO-2-dimethylamino-3-methylsulfanyl-4-sulfanylidene-cyclobut-2-en-1-one

Database identifiers

CAS: 80179-67-5
PubChem CID: 339341
DTXSID: DTXSID70230135
ChEMBL: CHEMBL4296881
UNII: 796PYV4UBD

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 77.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 255

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