5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol

C17H36O2S2 — CID 20633477

IUPAC5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol
SMILESCC(C)(CO)CCCSCCCSCCCC(C)(C)CO
InChIInChI=1S/C17H36O2S2/c1-16(2,14-18)8-5-10-20-12-7-13-21-11-6-9-17(3,4)15-19/h18-19H,5-15H2,1-4H3
InChIKeyWUOAZCNTJJHPHR-UHFFFAOYSA-N
MW336.61 g/mol
LogP4.44
Rot. Bonds14

About 5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol

5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol (PubChem CID 20633477) has the molecular formula C17H36O2S2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol
PubChem CID20633477
Molecular FormulaC17H36O2S2
Molecular Weight336.61 g/mol
Exact Mass336.22
IUPAC Name5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol
SMILESCC(C)(CO)CCCSCCCSCCCC(C)(C)CO
InChIInChI=1S/C17H36O2S2/c1-16(2,14-18)8-5-10-20-12-7-13-21-11-6-9-17(3,4)15-19/h18-19H,5-15H2,1-4H3
InChIKeyWUOAZCNTJJHPHR-UHFFFAOYSA-N
XLogP4.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol?
The IUPAC name of 5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol (CID 20633477) is 5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol.
What is the SMILES notation for 5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol?
The canonical SMILES for 5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol is CC(C)(CO)CCCSCCCSCCCC(C)(C)CO.
What is the InChIKey of 5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol?
The InChIKey is WUOAZCNTJJHPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2S2/c1-16(2,14-18)8-5-10-20-12-7-13-21-11-6-9-17(3,4)15-19/h18-19H,5-15H2,1-4H3.
What are the key properties of 5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol?
5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol has a molecular weight of 336.61 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol is sourced from PubChem (CID 20633477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).