1-(2-hydroxydecylsulfanyl)decan-2-ol

C20H42O2S — CID 87935702

IUPAC1-(2-hydroxydecylsulfanyl)decan-2-ol
SMILESCCCCCCCCC(O)CSCC(O)CCCCCCCC
InChIInChI=1S/C20H42O2S/c1-3-5-7-9-11-13-15-19(21)17-23-18-20(22)16-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3
InChIKeyKVDDCMLZEFWYLA-UHFFFAOYSA-N
MW346.62 g/mol
LogP5.94
Rot. Bonds18

About 1-(2-hydroxydecylsulfanyl)decan-2-ol

1-(2-hydroxydecylsulfanyl)decan-2-ol (PubChem CID 87935702) has the molecular formula C20H42O2S and a molecular weight of 346.62 g/mol. Its IUPAC name is 1-(2-hydroxydecylsulfanyl)decan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxydecylsulfanyl)decan-2-ol
PubChem CID87935702
Molecular FormulaC20H42O2S
Molecular Weight346.62 g/mol
Exact Mass346.29
IUPAC Name1-(2-hydroxydecylsulfanyl)decan-2-ol
SMILESCCCCCCCCC(O)CSCC(O)CCCCCCCC
InChIInChI=1S/C20H42O2S/c1-3-5-7-9-11-13-15-19(21)17-23-18-20(22)16-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3
InChIKeyKVDDCMLZEFWYLA-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxydecylsulfanyl)decan-2-ol?
The IUPAC name of 1-(2-hydroxydecylsulfanyl)decan-2-ol (CID 87935702) is 1-(2-hydroxydecylsulfanyl)decan-2-ol.
What is the SMILES notation for 1-(2-hydroxydecylsulfanyl)decan-2-ol?
The canonical SMILES for 1-(2-hydroxydecylsulfanyl)decan-2-ol is CCCCCCCCC(O)CSCC(O)CCCCCCCC.
What is the InChIKey of 1-(2-hydroxydecylsulfanyl)decan-2-ol?
The InChIKey is KVDDCMLZEFWYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2S/c1-3-5-7-9-11-13-15-19(21)17-23-18-20(22)16-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3.
What are the key properties of 1-(2-hydroxydecylsulfanyl)decan-2-ol?
1-(2-hydroxydecylsulfanyl)decan-2-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 1-(2-hydroxydecylsulfanyl)decan-2-ol is sourced from PubChem (CID 87935702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).