(E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol

C16H24O2S — CID 14815249

IUPAC(E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol
SMILESCCCC/C=C(\[C@H](O)CC)S(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O2S/c1-4-6-7-8-16(15(17)5-2)19(18)14-11-9-13(3)10-12-14/h8-12,15,17H,4-7H2,1-3H3/b16-8+/t15-,19?/m1/s1
InChIKeyWILFKMXXCYWYIM-FJNNBMMNSA-N
MW280.43 g/mol
LogP3.95
Rot. Bonds7

About (E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol

(E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol (PubChem CID 14815249) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is (E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol.

Molecular Properties

Compound Name(E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol
PubChem CID14815249
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name(E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol
SMILESCCCC/C=C(\[C@H](O)CC)S(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O2S/c1-4-6-7-8-16(15(17)5-2)19(18)14-11-9-13(3)10-12-14/h8-12,15,17H,4-7H2,1-3H3/b16-8+/t15-,19?/m1/s1
InChIKeyWILFKMXXCYWYIM-FJNNBMMNSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
(E)-1-(p-Tolylsulfonyl)-1-propen-3-ol
CID 1735958
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
1,1,1-Trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
CID 155931068
2-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 14640298
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905
(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10489870
Ctk3H9773
CID 10657326
(2S)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11779969
(2R)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13624105

Frequently Asked Questions

What is the IUPAC name of (E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol?
The IUPAC name of (E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol (CID 14815249) is (E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol.
What is the SMILES notation for (E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol?
The canonical SMILES for (E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol is CCCC/C=C(\[C@H](O)CC)S(=O)c1ccc(C)cc1.
What is the InChIKey of (E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol?
The InChIKey is WILFKMXXCYWYIM-FJNNBMMNSA-N. The full InChI is InChI=1S/C16H24O2S/c1-4-6-7-8-16(15(17)5-2)19(18)14-11-9-13(3)10-12-14/h8-12,15,17H,4-7H2,1-3H3/b16-8+/t15-,19?/m1/s1.
What are the key properties of (E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol?
(E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol has a molecular weight of 280.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-4-(4-methylphenyl)sulfinylnon-4-en-3-ol is sourced from PubChem (CID 14815249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).