2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one

C17H22O2S — CID 14786699

IUPAC2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one
SMILESC=CCC(C(=O)CCC(=C)C)[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H22O2S/c1-5-6-17(16(18)12-7-13(2)3)20(19)15-10-8-14(4)9-11-15/h5,8-11,17H,1-2,6-7,12H2,3-4H3/t17?,20-/m1/s1
InChIKeyFNROUMIHZAMSIJ-UUSAFJCLSA-N
MW290.43 g/mol
LogP3.97
Rot. Bonds8

About 2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one

2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one (PubChem CID 14786699) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one.

Molecular Properties

Compound Name2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one
PubChem CID14786699
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one
SMILESC=CCC(C(=O)CCC(=C)C)[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H22O2S/c1-5-6-17(16(18)12-7-13(2)3)20(19)15-10-8-14(4)9-11-15/h5,8-11,17H,1-2,6-7,12H2,3-4H3/t17?,20-/m1/s1
InChIKeyFNROUMIHZAMSIJ-UUSAFJCLSA-N
XLogP3.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.97
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

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CID 3127843
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Orazipone
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(p-Tolylsulphonyl)acetone
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4-Methylsulfonylacetophenone
CID 82529
3-(4-Methanesulfonyl-phenyl)-2-phenyl-cyclopent-2-enone
CID 9818233
3-acetyl-4-[(4-methylphenyl)sulfonyl]-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 1485939
1-Methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene
CID 5006204
2-(3,3-Dimethyl-but-1-ynyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10543451
(s)-2-(p-Tolylsulfinyl)-1,4-benzoquinone
CID 10944718
3-(4-Tert-butylphenyl)sulfinyl-1,1,1-trifluoropropan-2-one
CID 76313035
Sbb058976
CID 264831

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one?
The IUPAC name of 2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one (CID 14786699) is 2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one.
What is the SMILES notation for 2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one?
The canonical SMILES for 2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one is C=CCC(C(=O)CCC(=C)C)[S@](=O)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one?
The InChIKey is FNROUMIHZAMSIJ-UUSAFJCLSA-N. The full InChI is InChI=1S/C17H22O2S/c1-5-6-17(16(18)12-7-13(2)3)20(19)15-10-8-14(4)9-11-15/h5,8-11,17H,1-2,6-7,12H2,3-4H3/t17?,20-/m1/s1.
What are the key properties of 2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one?
2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one has a molecular weight of 290.43 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(S)-(4-methylphenyl)sulfinyl]nona-1,8-dien-5-one is sourced from PubChem (CID 14786699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).