1-butylsulfanyloctan-2-ol

C12H26OS — CID 138376823

IUPAC1-butylsulfanyloctan-2-ol
SMILESCCCCCCC(O)CSCCCC
InChIInChI=1S/C12H26OS/c1-3-5-7-8-9-12(13)11-14-10-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeyOWHIFFQDUDLUNE-UHFFFAOYSA-N
MW218.41 g/mol
LogP3.85
Rot. Bonds10

About 1-butylsulfanyloctan-2-ol

1-butylsulfanyloctan-2-ol (PubChem CID 138376823) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is 1-butylsulfanyloctan-2-ol.

Molecular Properties

Compound Name1-butylsulfanyloctan-2-ol
PubChem CID138376823
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Name1-butylsulfanyloctan-2-ol
SMILESCCCCCCC(O)CSCCCC
InChIInChI=1S/C12H26OS/c1-3-5-7-8-9-12(13)11-14-10-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeyOWHIFFQDUDLUNE-UHFFFAOYSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 53.85
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-butylsulfanyloctan-2-ol?
The IUPAC name of 1-butylsulfanyloctan-2-ol (CID 138376823) is 1-butylsulfanyloctan-2-ol.
What is the SMILES notation for 1-butylsulfanyloctan-2-ol?
The canonical SMILES for 1-butylsulfanyloctan-2-ol is CCCCCCC(O)CSCCCC.
What is the InChIKey of 1-butylsulfanyloctan-2-ol?
The InChIKey is OWHIFFQDUDLUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS/c1-3-5-7-8-9-12(13)11-14-10-6-4-2/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-butylsulfanyloctan-2-ol?
1-butylsulfanyloctan-2-ol has a molecular weight of 218.41 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyloctan-2-ol is sourced from PubChem (CID 138376823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).