2-(phenylsulfanylmethyl)cyclopent-2-en-1-one

C12H12OS — CID 549165

IUPAC2-(phenylsulfanylmethyl)cyclopent-2-en-1-one
SMILESO=C1CCC=C1CSc1ccccc1
InChIInChI=1S/C12H12OS/c13-12-8-4-5-10(12)9-14-11-6-2-1-3-7-11/h1-3,5-7H,4,8-9H2
InChIKeyHUDFUXLPNGIURP-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.07
Rot. Bonds3

About 2-(phenylsulfanylmethyl)cyclopent-2-en-1-one

2-(phenylsulfanylmethyl)cyclopent-2-en-1-one (PubChem CID 549165) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)cyclopent-2-en-1-one
PubChem CID549165
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name2-(phenylsulfanylmethyl)cyclopent-2-en-1-one
SMILESO=C1CCC=C1CSc1ccccc1
InChIInChI=1S/C12H12OS/c13-12-8-4-5-10(12)9-14-11-6-2-1-3-7-11/h1-3,5-7H,4,8-9H2
InChIKeyHUDFUXLPNGIURP-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)cyclopent-2-en-1-one?
The IUPAC name of 2-(phenylsulfanylmethyl)cyclopent-2-en-1-one (CID 549165) is 2-(phenylsulfanylmethyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(phenylsulfanylmethyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-(phenylsulfanylmethyl)cyclopent-2-en-1-one is O=C1CCC=C1CSc1ccccc1.
What is the InChIKey of 2-(phenylsulfanylmethyl)cyclopent-2-en-1-one?
The InChIKey is HUDFUXLPNGIURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c13-12-8-4-5-10(12)9-14-11-6-2-1-3-7-11/h1-3,5-7H,4,8-9H2.
What are the key properties of 2-(phenylsulfanylmethyl)cyclopent-2-en-1-one?
2-(phenylsulfanylmethyl)cyclopent-2-en-1-one has a molecular weight of 204.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 549165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).