1-(4-methylphenyl)sulfanylhept-6-en-2-ol

C14H20OS — CID 66063998

IUPAC1-(4-methylphenyl)sulfanylhept-6-en-2-ol
SMILESC=CCCCC(O)CSc1ccc(C)cc1
InChIInChI=1S/C14H20OS/c1-3-4-5-6-13(15)11-16-14-9-7-12(2)8-10-14/h3,7-10,13,15H,1,4-6,11H2,2H3
InChIKeyRGTZUVKQEIMPLA-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.80
Rot. Bonds7

About 1-(4-methylphenyl)sulfanylhept-6-en-2-ol

1-(4-methylphenyl)sulfanylhept-6-en-2-ol (PubChem CID 66063998) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanylhept-6-en-2-ol.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanylhept-6-en-2-ol
PubChem CID66063998
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name1-(4-methylphenyl)sulfanylhept-6-en-2-ol
SMILESC=CCCCC(O)CSc1ccc(C)cc1
InChIInChI=1S/C14H20OS/c1-3-4-5-6-13(15)11-16-14-9-7-12(2)8-10-14/h3,7-10,13,15H,1,4-6,11H2,2H3
InChIKeyRGTZUVKQEIMPLA-UHFFFAOYSA-N
XLogP3.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol
CID 102244246
(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol
CID 11232092
1-cyclopropyl-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66066361
1-(3-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66065371
4-ethyl-1-(4-methylphenyl)sulfanylhexan-2-ol
CID 82920228
(3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol
CID 11108307
1-(3,5-dimethylphenyl)hex-5-en-1-ol
CID 115804298
1-(3,5-dimethylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66064590
1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-ol
CID 60722243
(2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol
CID 11401570
1-(4-fluorophenyl)sulfanylheptan-2-ol
CID 66070965
(1S)-1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-ol
CID 134408158

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanylhept-6-en-2-ol?
The IUPAC name of 1-(4-methylphenyl)sulfanylhept-6-en-2-ol (CID 66063998) is 1-(4-methylphenyl)sulfanylhept-6-en-2-ol.
What is the SMILES notation for 1-(4-methylphenyl)sulfanylhept-6-en-2-ol?
The canonical SMILES for 1-(4-methylphenyl)sulfanylhept-6-en-2-ol is C=CCCCC(O)CSc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanylhept-6-en-2-ol?
The InChIKey is RGTZUVKQEIMPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-3-4-5-6-13(15)11-16-14-9-7-12(2)8-10-14/h3,7-10,13,15H,1,4-6,11H2,2H3.
What are the key properties of 1-(4-methylphenyl)sulfanylhept-6-en-2-ol?
1-(4-methylphenyl)sulfanylhept-6-en-2-ol has a molecular weight of 236.38 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanylhept-6-en-2-ol is sourced from PubChem (CID 66063998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).