(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol

C14H22OS — CID 102244246

IUPAC(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol
SMILESCCCCC[C@H](O)CSc1ccc(C)cc1
InChIInChI=1S/C14H22OS/c1-3-4-5-6-13(15)11-16-14-9-7-12(2)8-10-14/h7-10,13,15H,3-6,11H2,1-2H3/t13-/m0/s1
InChIKeyWRZBYYQIRLQOGO-ZDUSSCGKSA-N
MW238.40 g/mol
LogP4.03
Rot. Bonds7

About (2S)-1-(4-methylphenyl)sulfanylheptan-2-ol

(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol (PubChem CID 102244246) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfanylheptan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol
PubChem CID102244246
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol
SMILESCCCCC[C@H](O)CSc1ccc(C)cc1
InChIInChI=1S/C14H22OS/c1-3-4-5-6-13(15)11-16-14-9-7-12(2)8-10-14/h7-10,13,15H,3-6,11H2,1-2H3/t13-/m0/s1
InChIKeyWRZBYYQIRLQOGO-ZDUSSCGKSA-N
XLogP4.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.03
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

[4-(Methylsulfanyl)phenyl]methanol
CID 592968
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-(Tert-butylsulfanyl)phenyl)methanol
CID 11830367
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
1-[(Phenylthio)methyl]cyclohexanol
CID 329393
1,2-Propanediol, 3-(o-tolylthio)-
CID 115624
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
1,3-Propanediol, 2-(p-(butylthio)phenyl)-2-ethyl-
CID 213096
2-m-Tolylsulfanyl-ethanol
CID 2760020

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfanylheptan-2-ol?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfanylheptan-2-ol (CID 102244246) is (2S)-1-(4-methylphenyl)sulfanylheptan-2-ol.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfanylheptan-2-ol?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfanylheptan-2-ol is CCCCC[C@H](O)CSc1ccc(C)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfanylheptan-2-ol?
The InChIKey is WRZBYYQIRLQOGO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22OS/c1-3-4-5-6-13(15)11-16-14-9-7-12(2)8-10-14/h7-10,13,15H,3-6,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfanylheptan-2-ol?
(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol has a molecular weight of 238.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfanylheptan-2-ol is sourced from PubChem (CID 102244246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).