3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one

C9H10OS2 — CID 10330372

IUPAC3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCSc1scc2c1C(=O)CCC2
InChIInChI=1S/C9H10OS2/c1-11-9-8-6(5-12-9)3-2-4-7(8)10/h5H,2-4H2,1H3
InChIKeyHXBFYPGUFUUNLO-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.99
Rot. Bonds1

About 3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one

3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one (PubChem CID 10330372) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
PubChem CID10330372
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC Name3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCSc1scc2c1C(=O)CCC2
InChIInChI=1S/C9H10OS2/c1-11-9-8-6(5-12-9)3-2-4-7(8)10/h5H,2-4H2,1H3
InChIKeyHXBFYPGUFUUNLO-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The IUPAC name of 3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one (CID 10330372) is 3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one.
What is the SMILES notation for 3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The canonical SMILES for 3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one is CSc1scc2c1C(=O)CCC2.
What is the InChIKey of 3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The InChIKey is HXBFYPGUFUUNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS2/c1-11-9-8-6(5-12-9)3-2-4-7(8)10/h5H,2-4H2,1H3.
What are the key properties of 3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one has a molecular weight of 198.31 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one is sourced from PubChem (CID 10330372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).