3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C12H14N2OS2 — CID 735496

IUPAC3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2sc3c(c2c(=O)n1C)CCCC3
InChIInChI=1S/C12H14N2OS2/c1-14-11(15)9-7-5-3-4-6-8(7)17-10(9)13-12(14)16-2/h3-6H2,1-2H3
InChIKeyIDPOWZFZYCBICK-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.60
Rot. Bonds1

About 3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 735496) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID735496
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2sc3c(c2c(=O)n1C)CCCC3
InChIInChI=1S/C12H14N2OS2/c1-14-11(15)9-7-5-3-4-6-8(7)17-10(9)13-12(14)16-2/h3-6H2,1-2H3
InChIKeyIDPOWZFZYCBICK-UHFFFAOYSA-N
XLogP2.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 735496) is 3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CSc1nc2sc3c(c2c(=O)n1C)CCCC3.
What is the InChIKey of 3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IDPOWZFZYCBICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-14-11(15)9-7-5-3-4-6-8(7)17-10(9)13-12(14)16-2/h3-6H2,1-2H3.
What are the key properties of 3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 266.39 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 735496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).