1-octylsulfanylhexan-2-ol

C14H30OS — CID 19102251

IUPAC1-octylsulfanylhexan-2-ol
SMILESCCCCCCCCSCC(O)CCCC
InChIInChI=1S/C14H30OS/c1-3-5-7-8-9-10-12-16-13-14(15)11-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyGXUPAUMKBLYYEE-UHFFFAOYSA-N
MW246.46 g/mol
LogP4.63
Rot. Bonds12

About 1-octylsulfanylhexan-2-ol

1-octylsulfanylhexan-2-ol (PubChem CID 19102251) has the molecular formula C14H30OS and a molecular weight of 246.46 g/mol. Its IUPAC name is 1-octylsulfanylhexan-2-ol.

Molecular Properties

Compound Name1-octylsulfanylhexan-2-ol
PubChem CID19102251
Molecular FormulaC14H30OS
Molecular Weight246.46 g/mol
Exact Mass246.20
IUPAC Name1-octylsulfanylhexan-2-ol
SMILESCCCCCCCCSCC(O)CCCC
InChIInChI=1S/C14H30OS/c1-3-5-7-8-9-10-12-16-13-14(15)11-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyGXUPAUMKBLYYEE-UHFFFAOYSA-N
XLogP4.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 54.63
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 1-octylsulfanylhexan-2-ol?
The IUPAC name of 1-octylsulfanylhexan-2-ol (CID 19102251) is 1-octylsulfanylhexan-2-ol.
What is the SMILES notation for 1-octylsulfanylhexan-2-ol?
The canonical SMILES for 1-octylsulfanylhexan-2-ol is CCCCCCCCSCC(O)CCCC.
What is the InChIKey of 1-octylsulfanylhexan-2-ol?
The InChIKey is GXUPAUMKBLYYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30OS/c1-3-5-7-8-9-10-12-16-13-14(15)11-6-4-2/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-octylsulfanylhexan-2-ol?
1-octylsulfanylhexan-2-ol has a molecular weight of 246.46 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylsulfanylhexan-2-ol is sourced from PubChem (CID 19102251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).