(3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol

C14H18O2S — CID 177438226

IUPAC(3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol
SMILESC=C/C=C(\[C@@H](O)CC)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O2S/c1-4-6-14(13(15)5-2)17(16)12-9-7-11(3)8-10-12/h4,6-10,13,15H,1,5H2,2-3H3/b14-6+/t13-,17?/m0/s1
InChIKeyXCDOPCHIFDFEJG-DDGSCOSMSA-N
MW250.36 g/mol
LogP2.94
Rot. Bonds5

About (3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol

(3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol (PubChem CID 177438226) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol.

Molecular Properties

Compound Name(3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol
PubChem CID177438226
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol
SMILESC=C/C=C(\[C@@H](O)CC)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O2S/c1-4-6-14(13(15)5-2)17(16)12-9-7-11(3)8-10-12/h4,6-10,13,15H,1,5H2,2-3H3/b14-6+/t13-,17?/m0/s1
InChIKeyXCDOPCHIFDFEJG-DDGSCOSMSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 102376299
(Z,5S,8R)-8-methyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376298
1-methyl-4-[(R)-[(Z,2S)-2-phenylhex-3-en-3-yl]sulfinyl]benzene
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1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
CID 14815272
(E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol
CID 23245902
(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
(S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide
CID 51353829
1-(1-fluoroethenylsulfinyl)-4-methylbenzene
CID 643270
1-[(S)-[(Z)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
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CID 101380718

Frequently Asked Questions

What is the IUPAC name of (3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol?
The IUPAC name of (3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol (CID 177438226) is (3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol.
What is the SMILES notation for (3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol?
The canonical SMILES for (3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol is C=C/C=C(\[C@@H](O)CC)S(=O)c1ccc(C)cc1.
What is the InChIKey of (3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol?
The InChIKey is XCDOPCHIFDFEJG-DDGSCOSMSA-N. The full InChI is InChI=1S/C14H18O2S/c1-4-6-14(13(15)5-2)17(16)12-9-7-11(3)8-10-12/h4,6-10,13,15H,1,5H2,2-3H3/b14-6+/t13-,17?/m0/s1.
What are the key properties of (3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol?
(3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol has a molecular weight of 250.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol is sourced from PubChem (CID 177438226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).