(2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol

C15H18O2S — CID 177427173

IUPAC(2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol
SMILESC=C/C=C(\[C@@H](O)/C=C/C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O2S/c1-4-6-14(16)15(7-5-2)18(17)13-10-8-12(3)9-11-13/h4-11,14,16H,2H2,1,3H3/b6-4+,15-7+/t14-,18?/m0/s1
InChIKeyPASFFLJOBJVHNQ-YLFVQQBCSA-N
MW262.37 g/mol
LogP3.11
Rot. Bonds5

About (2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol

(2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol (PubChem CID 177427173) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is (2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol.

Molecular Properties

Compound Name(2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol
PubChem CID177427173
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name(2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol
SMILESC=C/C=C(\[C@@H](O)/C=C/C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O2S/c1-4-6-14(16)15(7-5-2)18(17)13-10-8-12(3)9-11-13/h4-11,14,16H,2H2,1,3H3/b6-4+,15-7+/t14-,18?/m0/s1
InChIKeyPASFFLJOBJVHNQ-YLFVQQBCSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.11
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

(3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol
CID 177438226
1-(1-fluoroethenylsulfinyl)-4-methylbenzene
CID 643270
(E,3S)-4-methyl-2-(4-methylphenyl)sulfinyl-1-trimethylsilylpent-1-en-3-ol
CID 23245902
dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate
CID 11046026
1-[(1Z)-1-chloro-2-methylbuta-1,3-dienyl]sulfinyl-4-methylbenzene
CID 101380718
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
(3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol
CID 11615925
(E)-1-(4-methylphenyl)but-2-en-1-ol
CID 10866652
(Z,5S,8R)-8-methyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376298
(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376299
(E,3S)-4-methyl-1-(4-methylphenyl)sulfinylpent-1-en-3-ol
CID 101075459
1-[(S)-[(Z)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10561226

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol?
The IUPAC name of (2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol (CID 177427173) is (2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol.
What is the SMILES notation for (2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol?
The canonical SMILES for (2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol is C=C/C=C(\[C@@H](O)/C=C/C)S(=O)c1ccc(C)cc1.
What is the InChIKey of (2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol?
The InChIKey is PASFFLJOBJVHNQ-YLFVQQBCSA-N. The full InChI is InChI=1S/C15H18O2S/c1-4-6-14(16)15(7-5-2)18(17)13-10-8-12(3)9-11-13/h4-11,14,16H,2H2,1,3H3/b6-4+,15-7+/t14-,18?/m0/s1.
What are the key properties of (2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol?
(2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol has a molecular weight of 262.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5E)-5-(4-methylphenyl)sulfinylocta-2,5,7-trien-4-ol is sourced from PubChem (CID 177427173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).