(5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one

C13H14OS — CID 10242514

IUPAC(5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one
SMILESC[C@@H]1CC=C(Sc2ccccc2)C(=O)C1
InChIInChI=1S/C13H14OS/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3/t10-/m1/s1
InChIKeySZWQLFRIRFGQQN-SNVBAGLBSA-N
MW218.32 g/mol
LogP3.66
Rot. Bonds2

About (5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one

(5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 10242514) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is (5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one
PubChem CID10242514
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name(5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one
SMILESC[C@@H]1CC=C(Sc2ccccc2)C(=O)C1
InChIInChI=1S/C13H14OS/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3/t10-/m1/s1
InChIKeySZWQLFRIRFGQQN-SNVBAGLBSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 330346
2-Methyl-5-[(4-methylphenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 276581
Phenyl Thiocinnamate
CID 6037658
Phenylthiobenzoquinone
CID 345329
6-Phenylsulfanylbenzo[7]annulene-1,4,7-trione
CID 368857
S-Phenyl thioisobutyrate
CID 11105960
4-[4-(Methylsulfanyl)phenyl]but-3-en-2-one
CID 12300571
2-Methyl-3-(phenylsulfanyl)cyclopentan-1-one
CID 64904469
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
(2E,5E)-2-(2-Methylpropylidene)-5-{[4-(methylsulfanyl)phenyl]methylidene}cyclopentan-1-one
CID 24058220

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of (5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one (CID 10242514) is (5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one is C[C@@H]1CC=C(Sc2ccccc2)C(=O)C1.
What is the InChIKey of (5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is SZWQLFRIRFGQQN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14OS/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3/t10-/m1/s1.
What are the key properties of (5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one?
(5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 218.32 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 10242514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).