6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol

C16H26OS — CID 54142409

IUPAC6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol
SMILESCC(C)CCC(O)CCSCCc1ccccc1
InChIInChI=1S/C16H26OS/c1-14(2)8-9-16(17)11-13-18-12-10-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3
InChIKeyOBZYCMJULJZJQC-UHFFFAOYSA-N
MW266.45 g/mol
LogP4.15
Rot. Bonds9

About 6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol

6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol (PubChem CID 54142409) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol.

Molecular Properties

Compound Name6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol
PubChem CID54142409
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol
SMILESCC(C)CCC(O)CCSCCc1ccccc1
InChIInChI=1S/C16H26OS/c1-14(2)8-9-16(17)11-13-18-12-10-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3
InChIKeyOBZYCMJULJZJQC-UHFFFAOYSA-N
XLogP4.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol?
The IUPAC name of 6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol (CID 54142409) is 6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol.
What is the SMILES notation for 6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol?
The canonical SMILES for 6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol is CC(C)CCC(O)CCSCCc1ccccc1.
What is the InChIKey of 6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol?
The InChIKey is OBZYCMJULJZJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-14(2)8-9-16(17)11-13-18-12-10-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3.
What are the key properties of 6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol?
6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol has a molecular weight of 266.45 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol is sourced from PubChem (CID 54142409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).