2-octylsulfanylethanol

C10H22OS — CID 19079

IUPAC2-octylsulfanylethanol
SMILESCCCCCCCCSCCO
InChIInChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3
InChIKeyKXPXKNBDCUOENF-UHFFFAOYSA-N
MW190.35 g/mol
LogP3.07
Rot. Bonds9

About 2-octylsulfanylethanol

2-octylsulfanylethanol (PubChem CID 19079) has the molecular formula C10H22OS and a molecular weight of 190.35 g/mol. Its IUPAC name is 2-octylsulfanylethanol.

Molecular Properties

Compound Name2-octylsulfanylethanol
PubChem CID19079
Molecular FormulaC10H22OS
Molecular Weight190.35 g/mol
Exact Mass190.14
IUPAC Name2-octylsulfanylethanol
SMILESCCCCCCCCSCCO
InChIInChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3
InChIKeyKXPXKNBDCUOENF-UHFFFAOYSA-N
XLogP3.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-octylsulfanylethanol?
The IUPAC name of 2-octylsulfanylethanol (CID 19079) is 2-octylsulfanylethanol.
What is the SMILES notation for 2-octylsulfanylethanol?
The canonical SMILES for 2-octylsulfanylethanol is CCCCCCCCSCCO.
What is the InChIKey of 2-octylsulfanylethanol?
The InChIKey is KXPXKNBDCUOENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3.
What are the key properties of 2-octylsulfanylethanol?
2-octylsulfanylethanol has a molecular weight of 190.35 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfanylethanol is sourced from PubChem (CID 19079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).