3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol

C20H42O2S — CID 54165456

IUPAC3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol
SMILESCCCCCCCC(CCO)SC(CCO)CCCCCCC
InChIInChI=1S/C20H42O2S/c1-3-5-7-9-11-13-19(15-17-21)23-20(16-18-22)14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3
InChIKeyORIMLUXDJXVSJX-UHFFFAOYSA-N
MW346.62 g/mol
LogP5.94
Rot. Bonds18

About 3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol

3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol (PubChem CID 54165456) has the molecular formula C20H42O2S and a molecular weight of 346.62 g/mol. Its IUPAC name is 3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol.

Molecular Properties

Compound Name3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol
PubChem CID54165456
Molecular FormulaC20H42O2S
Molecular Weight346.62 g/mol
Exact Mass346.29
IUPAC Name3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol
SMILESCCCCCCCC(CCO)SC(CCO)CCCCCCC
InChIInChI=1S/C20H42O2S/c1-3-5-7-9-11-13-19(15-17-21)23-20(16-18-22)14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3
InChIKeyORIMLUXDJXVSJX-UHFFFAOYSA-N
XLogP5.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.62
LogP ≤ 55.94
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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Related Compounds

8-heptadecan-8-ylsulfanylheptadecane
CID 54218677
3-nonan-3-ylsulfanylnonane
CID 54313022
3-octan-3-ylsulfanyloctane
CID 15742914
3-aminononan-1-ol;hydrochloride
CID 55255753
3-octyltridecan-1-ol
CID 13109029
3-pentylundecan-1-ol
CID 118576679
(3S)-3-methylnonacosan-1-ol
CID 10836783
3-butyldodecan-1-ol
CID 118576685
3-butylundecan-1-ol
CID 13109026
2-dodecylsulfanyltetradecan-1-ol
CID 23171959
3-octyl-4-propylhexane-1,6-diol
CID 154092864
(2R)-2-heptylbutane-1,4-diol
CID 129405629

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol?
The IUPAC name of 3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol (CID 54165456) is 3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol.
What is the SMILES notation for 3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol?
The canonical SMILES for 3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol is CCCCCCCC(CCO)SC(CCO)CCCCCCC.
What is the InChIKey of 3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol?
The InChIKey is ORIMLUXDJXVSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2S/c1-3-5-7-9-11-13-19(15-17-21)23-20(16-18-22)14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3.
What are the key properties of 3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol?
3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol has a molecular weight of 346.62 g/mol, XLogP of 5.94, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxydecan-3-ylsulfanyl)decan-1-ol is sourced from PubChem (CID 54165456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).