4-octylsulfanylbutan-2-amine

C12H27NS — CID 24774220

IUPAC4-octylsulfanylbutan-2-amine
SMILESCCCCCCCCSCCC(C)N
InChIInChI=1S/C12H27NS/c1-3-4-5-6-7-8-10-14-11-9-12(2)13/h12H,3-11,13H2,1-2H3
InChIKeyGCJDRRQCLNDKMF-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.82
Rot. Bonds10

About 4-octylsulfanylbutan-2-amine

4-octylsulfanylbutan-2-amine (PubChem CID 24774220) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 4-octylsulfanylbutan-2-amine.

Molecular Properties

Compound Name4-octylsulfanylbutan-2-amine
PubChem CID24774220
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name4-octylsulfanylbutan-2-amine
SMILESCCCCCCCCSCCC(C)N
InChIInChI=1S/C12H27NS/c1-3-4-5-6-7-8-10-14-11-9-12(2)13/h12H,3-11,13H2,1-2H3
InChIKeyGCJDRRQCLNDKMF-UHFFFAOYSA-N
XLogP3.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.82
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 4-octylsulfanylbutan-2-amine?
The IUPAC name of 4-octylsulfanylbutan-2-amine (CID 24774220) is 4-octylsulfanylbutan-2-amine.
What is the SMILES notation for 4-octylsulfanylbutan-2-amine?
The canonical SMILES for 4-octylsulfanylbutan-2-amine is CCCCCCCCSCCC(C)N.
What is the InChIKey of 4-octylsulfanylbutan-2-amine?
The InChIKey is GCJDRRQCLNDKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-3-4-5-6-7-8-10-14-11-9-12(2)13/h12H,3-11,13H2,1-2H3.
What are the key properties of 4-octylsulfanylbutan-2-amine?
4-octylsulfanylbutan-2-amine has a molecular weight of 217.42 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylsulfanylbutan-2-amine is sourced from PubChem (CID 24774220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).