3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one

C15H14OS2 — CID 10423495

IUPAC3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCSc1sc(-c2ccccc2)c2c1C(=O)CCC2
InChIInChI=1S/C15H14OS2/c1-17-15-13-11(8-5-9-12(13)16)14(18-15)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyCYFGAZHWBJMFBB-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.66
Rot. Bonds2

About 3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one

3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one (PubChem CID 10423495) has the molecular formula C15H14OS2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one
PubChem CID10423495
Molecular FormulaC15H14OS2
Molecular Weight274.41 g/mol
Exact Mass274.05
IUPAC Name3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCSc1sc(-c2ccccc2)c2c1C(=O)CCC2
InChIInChI=1S/C15H14OS2/c1-17-15-13-11(8-5-9-12(13)16)14(18-15)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyCYFGAZHWBJMFBB-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The IUPAC name of 3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one (CID 10423495) is 3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one.
What is the SMILES notation for 3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The canonical SMILES for 3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one is CSc1sc(-c2ccccc2)c2c1C(=O)CCC2.
What is the InChIKey of 3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The InChIKey is CYFGAZHWBJMFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14OS2/c1-17-15-13-11(8-5-9-12(13)16)14(18-15)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one?
3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one has a molecular weight of 274.41 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-2-benzothiophen-4-one is sourced from PubChem (CID 10423495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).