(3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol

C14H16O2S — CID 134894965

IUPAC(3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol
SMILESC=C/C=C(\[C@H](O)C=C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O2S/c1-4-6-14(13(15)5-2)17(16)12-9-7-11(3)8-10-12/h4-10,13,15H,1-2H2,3H3/b14-6+/t13-,17?/m1/s1
InChIKeyPLQQAJAKPOUYME-RDMFPBCNSA-N
MW248.35 g/mol
LogP2.72
Rot. Bonds5

About (3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol

(3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol (PubChem CID 134894965) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is (3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol.

Molecular Properties

Compound Name(3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol
PubChem CID134894965
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name(3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol
SMILESC=C/C=C(\[C@H](O)C=C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O2S/c1-4-6-14(13(15)5-2)17(16)12-9-7-11(3)8-10-12/h4-10,13,15H,1-2H2,3H3/b14-6+/t13-,17?/m1/s1
InChIKeyPLQQAJAKPOUYME-RDMFPBCNSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methanol, 1-[(4-methylphenyl)sulfonyl]-
CID 75131
Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
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

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol?
The IUPAC name of (3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol (CID 134894965) is (3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol.
What is the SMILES notation for (3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol?
The canonical SMILES for (3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol is C=C/C=C(\[C@H](O)C=C)S(=O)c1ccc(C)cc1.
What is the InChIKey of (3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol?
The InChIKey is PLQQAJAKPOUYME-RDMFPBCNSA-N. The full InChI is InChI=1S/C14H16O2S/c1-4-6-14(13(15)5-2)17(16)12-9-7-11(3)8-10-12/h4-10,13,15H,1-2H2,3H3/b14-6+/t13-,17?/m1/s1.
What are the key properties of (3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol?
(3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol has a molecular weight of 248.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-4-(4-methylphenyl)sulfinylhepta-1,4,6-trien-3-ol is sourced from PubChem (CID 134894965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).