(3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol

C14H18OS — CID 11402076

IUPAC(3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol
SMILESC=C/C=C/C[C@H](O)CCSc1ccccc1
InChIInChI=1S/C14H18OS/c1-2-3-5-8-13(15)11-12-16-14-9-6-4-7-10-14/h2-7,9-10,13,15H,1,8,11-12H2/b5-3+/t13-/m0/s1
InChIKeyYXLMVKOXPVVEHE-LQPUYASZSA-N
MW234.36 g/mol
LogP3.66
Rot. Bonds7

About (3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol

(3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol (PubChem CID 11402076) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is (3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol.

Molecular Properties

Compound Name(3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol
PubChem CID11402076
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name(3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol
SMILESC=C/C=C/C[C@H](O)CCSc1ccccc1
InChIInChI=1S/C14H18OS/c1-2-3-5-8-13(15)11-12-16-14-9-6-4-7-10-14/h2-7,9-10,13,15H,1,8,11-12H2/b5-3+/t13-/m0/s1
InChIKeyYXLMVKOXPVVEHE-LQPUYASZSA-N
XLogP3.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.66
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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2-(2-phenylsulfanylethyl)hex-5-enal
CID 102031686
(3S,5R)-1-phenylsulfanyloct-7-yne-3,5-diol
CID 10868723
(1E,6E)-4-ethenyl-1-phenylnona-1,6,8-trien-3-ol
CID 88694915
4-methyl-3-(2-phenylsulfanylethyl)pentan-2-ol
CID 79228749
(2S)-2-amino-4-phenylsulfanylbutan-1-ol
CID 57263408
(5E)-octa-5,7-dien-3-ol
CID 12576352
1-phenyl-3-phenylsulfanylpropan-1-amine
CID 132891646
(1R)-3-phenylsulfanyl-1-thiophen-2-ylpropan-1-ol
CID 94830631
N-(2-phenylsulfanylethyl)prop-2-en-1-amine
CID 15314258
2-phenylsulfanylethanol;prop-2-enoic acid
CID 175060305

Frequently Asked Questions

What is the IUPAC name of (3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol?
The IUPAC name of (3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol (CID 11402076) is (3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol.
What is the SMILES notation for (3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol?
The canonical SMILES for (3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol is C=C/C=C/C[C@H](O)CCSc1ccccc1.
What is the InChIKey of (3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol?
The InChIKey is YXLMVKOXPVVEHE-LQPUYASZSA-N. The full InChI is InChI=1S/C14H18OS/c1-2-3-5-8-13(15)11-12-16-14-9-6-4-7-10-14/h2-7,9-10,13,15H,1,8,11-12H2/b5-3+/t13-/m0/s1.
What are the key properties of (3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol?
(3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol has a molecular weight of 234.36 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol is sourced from PubChem (CID 11402076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).