8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol

C20H42O3S — CID 18752761

IUPAC8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol
SMILESCC(C)(CCCO)CCCCS(=O)CCCCC(C)(C)CCCO
InChIInChI=1S/C20H42O3S/c1-19(2,13-9-15-21)11-5-7-17-24(23)18-8-6-12-20(3,4)14-10-16-22/h21-22H,5-18H2,1-4H3
InChIKeyWKOQEHGQRPVWQC-UHFFFAOYSA-N
MW362.62 g/mol
LogP4.67
Rot. Bonds16

About 8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol

8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol (PubChem CID 18752761) has the molecular formula C20H42O3S and a molecular weight of 362.62 g/mol. Its IUPAC name is 8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol.

Molecular Properties

Compound Name8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol
PubChem CID18752761
Molecular FormulaC20H42O3S
Molecular Weight362.62 g/mol
Exact Mass362.29
IUPAC Name8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol
SMILESCC(C)(CCCO)CCCCS(=O)CCCCC(C)(C)CCCO
InChIInChI=1S/C20H42O3S/c1-19(2,13-9-15-21)11-5-7-17-24(23)18-8-6-12-20(3,4)14-10-16-22/h21-22H,5-18H2,1-4H3
InChIKeyWKOQEHGQRPVWQC-UHFFFAOYSA-N
XLogP4.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.62
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol?
The IUPAC name of 8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol (CID 18752761) is 8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol.
What is the SMILES notation for 8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol?
The canonical SMILES for 8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol is CC(C)(CCCO)CCCCS(=O)CCCCC(C)(C)CCCO.
What is the InChIKey of 8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol?
The InChIKey is WKOQEHGQRPVWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O3S/c1-19(2,13-9-15-21)11-5-7-17-24(23)18-8-6-12-20(3,4)14-10-16-22/h21-22H,5-18H2,1-4H3.
What are the key properties of 8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol?
8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol has a molecular weight of 362.62 g/mol, XLogP of 4.67, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(8-hydroxy-5,5-dimethyloctyl)sulfinyl-4,4-dimethyloctan-1-ol is sourced from PubChem (CID 18752761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).