2-methyl-3-phenylsulfanylcyclohex-2-en-1-one

C13H14OS — CID 13429211

IUPAC2-methyl-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCC1=C(Sc2ccccc2)CCCC1=O
InChIInChI=1S/C13H14OS/c1-10-12(14)8-5-9-13(10)15-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKeyXSDAAWRVPSYYAN-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.81
Rot. Bonds2

About 2-methyl-3-phenylsulfanylcyclohex-2-en-1-one

2-methyl-3-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 13429211) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-methyl-3-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-methyl-3-phenylsulfanylcyclohex-2-en-1-one
PubChem CID13429211
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name2-methyl-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCC1=C(Sc2ccccc2)CCCC1=O
InChIInChI=1S/C13H14OS/c1-10-12(14)8-5-9-13(10)15-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKeyXSDAAWRVPSYYAN-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 247129
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Phenylthiobenzoquinone
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6-Phenylsulfanylbenzo[7]annulene-1,4,7-trione
CID 368857
4-(Phenylsulfanyl)butan-2-one
CID 239872
S-phenyl propanethioate
CID 4327889
2-(Phenylsulfanyl)cyclohex-1-ene-1-carbaldehyde
CID 2526121
2-Ethyl-4-isobutyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008253
6-Ethyl-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008267
6-Butyl-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008268
(E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one
CID 70425363

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 2-methyl-3-phenylsulfanylcyclohex-2-en-1-one (CID 13429211) is 2-methyl-3-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 2-methyl-3-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 2-methyl-3-phenylsulfanylcyclohex-2-en-1-one is CC1=C(Sc2ccccc2)CCCC1=O.
What is the InChIKey of 2-methyl-3-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is XSDAAWRVPSYYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-10-12(14)8-5-9-13(10)15-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 2-methyl-3-phenylsulfanylcyclohex-2-en-1-one?
2-methyl-3-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 218.32 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 13429211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).