(3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one

C15H20O2S — CID 11021773

IUPAC(3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one
SMILESCC(=O)[C@H](CC=C(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O2S/c1-11(2)5-10-15(13(4)16)18(17)14-8-6-12(3)7-9-14/h5-9,15H,10H2,1-4H3/t15-,18-/m0/s1
InChIKeySNOVAJVZFCMDFL-YJBOKZPZSA-N
MW264.39 g/mol
LogP3.42
Rot. Bonds5

About (3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one

(3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one (PubChem CID 11021773) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is (3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one.

Molecular Properties

Compound Name(3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one
PubChem CID11021773
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name(3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one
SMILESCC(=O)[C@H](CC=C(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O2S/c1-11(2)5-10-15(13(4)16)18(17)14-8-6-12(3)7-9-14/h5-9,15H,10H2,1-4H3/t15-,18-/m0/s1
InChIKeySNOVAJVZFCMDFL-YJBOKZPZSA-N
XLogP3.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-1,1,1-trifluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-yl] benzoate
CID 23243906
1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one
CID 23236148
(3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one
CID 101168681
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
1-[(S)-[(Z)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10561226
1-[(S)-[(E)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10585341
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate
CID 10982981
1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene
CID 134890517
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
(3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one
CID 11727716
(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one
CID 124655675

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one?
The IUPAC name of (3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one (CID 11021773) is (3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one.
What is the SMILES notation for (3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one?
The canonical SMILES for (3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one is CC(=O)[C@H](CC=C(C)C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one?
The InChIKey is SNOVAJVZFCMDFL-YJBOKZPZSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11(2)5-10-15(13(4)16)18(17)14-8-6-12(3)7-9-14/h5-9,15H,10H2,1-4H3/t15-,18-/m0/s1.
What are the key properties of (3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one?
(3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one has a molecular weight of 264.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one is sourced from PubChem (CID 11021773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).