4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol

C16H26OS — CID 114200730

IUPAC4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol
SMILESCc1cccc(SCC(O)CC(C)CC(C)C)c1
InChIInChI=1S/C16H26OS/c1-12(2)8-14(4)9-15(17)11-18-16-7-5-6-13(3)10-16/h5-7,10,12,14-15,17H,8-9,11H2,1-4H3
InChIKeyURZOUFJYWYJQMU-UHFFFAOYSA-N
MW266.45 g/mol
LogP4.52
Rot. Bonds7

About 4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol

4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol (PubChem CID 114200730) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol.

Molecular Properties

Compound Name4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol
PubChem CID114200730
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol
SMILESCc1cccc(SCC(O)CC(C)CC(C)C)c1
InChIInChI=1S/C16H26OS/c1-12(2)8-14(4)9-15(17)11-18-16-7-5-6-13(3)10-16/h5-7,10,12,14-15,17H,8-9,11H2,1-4H3
InChIKeyURZOUFJYWYJQMU-UHFFFAOYSA-N
XLogP4.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165
1-(3-methylphenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 61243797
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol
CID 66088143
1-(3-methylphenyl)sulfanylundecan-2-ol
CID 66086586
1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol
CID 79566648
ethane;1-(3-methylphenyl)sulfanylpropan-2-amine
CID 145087254
1-(2,2-difluoroethylsulfanyl)-3-methylbenzene
CID 130741881
1-cyclopropyl-2-(3-methylphenyl)sulfanylethanol
CID 66087943
1-(3-aminophenyl)-2-(3-methylphenyl)sulfanylethanol
CID 62267411
1-(2,5-dimethylphenyl)-2-(3-methylphenyl)sulfanylethanol
CID 66088132
N-ethyl-1-(3-methylphenyl)sulfanylpropan-2-amine
CID 64628097

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol?
The IUPAC name of 4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol (CID 114200730) is 4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol.
What is the SMILES notation for 4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol?
The canonical SMILES for 4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol is Cc1cccc(SCC(O)CC(C)CC(C)C)c1.
What is the InChIKey of 4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol?
The InChIKey is URZOUFJYWYJQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-12(2)8-14(4)9-15(17)11-18-16-7-5-6-13(3)10-16/h5-7,10,12,14-15,17H,8-9,11H2,1-4H3.
What are the key properties of 4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol?
4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol has a molecular weight of 266.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol is sourced from PubChem (CID 114200730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).