3-(2,6-dimethylphenyl)sulfanylpropan-1-ol

C11H16OS — CID 143590837

IUPAC3-(2,6-dimethylphenyl)sulfanylpropan-1-ol
SMILESCc1cccc(C)c1SCCCO
InChIInChI=1S/C11H16OS/c1-9-5-3-6-10(2)11(9)13-8-4-7-12/h3,5-6,12H,4,7-8H2,1-2H3
InChIKeyCJFVOUMUYURDQM-UHFFFAOYSA-N
MW196.31 g/mol
LogP2.78
Rot. Bonds4

About 3-(2,6-dimethylphenyl)sulfanylpropan-1-ol

3-(2,6-dimethylphenyl)sulfanylpropan-1-ol (PubChem CID 143590837) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)sulfanylpropan-1-ol
PubChem CID143590837
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name3-(2,6-dimethylphenyl)sulfanylpropan-1-ol
SMILESCc1cccc(C)c1SCCCO
InChIInChI=1S/C11H16OS/c1-9-5-3-6-10(2)11(9)13-8-4-7-12/h3,5-6,12H,4,7-8H2,1-2H3
InChIKeyCJFVOUMUYURDQM-UHFFFAOYSA-N
XLogP2.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 52.78
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

2,6-Dimethylthioanisole
CID 525338
Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
2-(Benzylthio)ethanol
CID 77486
2-((2-Phenylethyl)thio)ethanol
CID 19605
2,6-Dimethylbenzenethiol, S-acetyl-
CID 14148890
1,2-Propanediol, 3-(o-tolylthio)-
CID 115624
2-m-Tolylsulfanyl-ethanol
CID 2760020
1,3-Dimethyl-2-octadecylsulfanyl-benzene
CID 10091815
3-(Benzylsulfanyl)propan-1-ol
CID 346012
3,5-Dimethylphenylthioethanol
CID 2758638
1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene
CID 10632742
(2R)-4-benzylsulfanylbutan-2-ol
CID 13204362

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)sulfanylpropan-1-ol?
The IUPAC name of 3-(2,6-dimethylphenyl)sulfanylpropan-1-ol (CID 143590837) is 3-(2,6-dimethylphenyl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(2,6-dimethylphenyl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(2,6-dimethylphenyl)sulfanylpropan-1-ol is Cc1cccc(C)c1SCCCO.
What is the InChIKey of 3-(2,6-dimethylphenyl)sulfanylpropan-1-ol?
The InChIKey is CJFVOUMUYURDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-9-5-3-6-10(2)11(9)13-8-4-7-12/h3,5-6,12H,4,7-8H2,1-2H3.
What are the key properties of 3-(2,6-dimethylphenyl)sulfanylpropan-1-ol?
3-(2,6-dimethylphenyl)sulfanylpropan-1-ol has a molecular weight of 196.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)sulfanylpropan-1-ol is sourced from PubChem (CID 143590837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).