1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol

C16H34O2S — CID 21288611

IUPAC1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol
SMILESCC(C)CCCCCC(O)CCCSCCCCO
InChIInChI=1S/C16H34O2S/c1-15(2)9-4-3-5-10-16(18)11-8-14-19-13-7-6-12-17/h15-18H,3-14H2,1-2H3
InChIKeyCPWRYPPFUOPHHQ-UHFFFAOYSA-N
MW290.51 g/mol
LogP4.24
Rot. Bonds14

About 1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol

1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol (PubChem CID 21288611) has the molecular formula C16H34O2S and a molecular weight of 290.51 g/mol. Its IUPAC name is 1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol.

Molecular Properties

Compound Name1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol
PubChem CID21288611
Molecular FormulaC16H34O2S
Molecular Weight290.51 g/mol
Exact Mass290.23
IUPAC Name1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol
SMILESCC(C)CCCCCC(O)CCCSCCCCO
InChIInChI=1S/C16H34O2S/c1-15(2)9-4-3-5-10-16(18)11-8-14-19-13-7-6-12-17/h15-18H,3-14H2,1-2H3
InChIKeyCPWRYPPFUOPHHQ-UHFFFAOYSA-N
XLogP4.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-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 1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol?
The IUPAC name of 1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol (CID 21288611) is 1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol.
What is the SMILES notation for 1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol?
The canonical SMILES for 1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol is CC(C)CCCCCC(O)CCCSCCCCO.
What is the InChIKey of 1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol?
The InChIKey is CPWRYPPFUOPHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2S/c1-15(2)9-4-3-5-10-16(18)11-8-14-19-13-7-6-12-17/h15-18H,3-14H2,1-2H3.
What are the key properties of 1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol?
1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol has a molecular weight of 290.51 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutylsulfanyl)-10-methylundecan-4-ol is sourced from PubChem (CID 21288611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).