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

C12H14N2OS2 — CID 659162

IUPAC7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3
InChIInChI=1S/C12H14N2OS2/c1-6-3-4-7-8(5-6)17-11-9(7)10(15)13-12(14-11)16-2/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyKYCIBULSMXKPMV-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.83
Rot. Bonds1

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

7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 659162) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID659162
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3
InChIInChI=1S/C12H14N2OS2/c1-6-3-4-7-8(5-6)17-11-9(7)10(15)13-12(14-11)16-2/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyKYCIBULSMXKPMV-UHFFFAOYSA-N
XLogP2.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 659162) is 7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CSc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3.
What is the InChIKey of 7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KYCIBULSMXKPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-6-3-4-7-8(5-6)17-11-9(7)10(15)13-12(14-11)16-2/h6H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 266.39 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 659162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).