2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

HCID 3852091
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Basic information

CAS
309976-36-1
Standard SMILES
CSc1nc2sccc2c(=O)[nH]1
InChIKey
JPLWQKCXBSLMLB-UHFFFAOYSA-N
Molecular formula
C7H6N2OS2
Average molar mass
198.3 g/mol
Monoisotopic mass
197.99215517

Names & identifiers

Preferred name
2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
IUPAC
2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
English name
2-Methylsulfanyl-1H-thieno[2,3-d]pyrimidin-4-one
Molecular formula
C7H6N2OS2
Molecular weight
198.27

Names & synonyms

309976-36-12-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one2-(methylthio)thieno[2,3-d]pyrimidin-4(1H)-one2-(methylthio)thieno[2,3-d]pyrimidin-4-ol2-(methylsulfanyl)thieno[2,3-d]pyrimidin-4-ol2-(methylthio)thieno[2,3-d]pyrimidin-4(3H)-oneMLS000736333SCHEMBL3265242SCHEMBL8234838CHEMBL1564603DTXSID60397327JPLWQKCXBSLMLB-UHFFFAOYSA-N
Show more names
2-(methylthio)-Thieno[2,3-d]pyrimidin-4(1H)-one2-Methylsulfanyl-1H-thieno[2,3-d]pyrimidin-4-oneThieno[2,3-d]pyrimidin-4(1H)-one, 2-(methylthio)-
HMS2652I15MFCD03011935AKOS006238094AKOS015852602SMR000338283DB-0683978R-1322F445684

Database identifiers

CAS
309976-36-1
PubChem CID
3852091
DTXSID
DTXSID60397327
ChEMBL
CHEMBL1564603
Nikkaji
J814.174F

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
95 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
12

Physicochemical properties

Melting point
241 · 241-242 °C(Solv: ethanol (64-17-5))
Boiling point
372.5 · 372.5±34.0 °C(Predicted)
Density
1.61 · 1.61
pka
-0.67 · -0.67±0.20(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Suppliers9 total

信实生物医药（上海）有限公司+86-021-50720296 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海卡恩医药科技有限公司021-34979681; 17701870669 · [email protected]
成都沸柏医药科技有限公司028-84641798 18782128315 · [email protected]

Related reactions

8 records
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Compound notes

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