4-methylsulfanylbutan-1-amine

C5H13NS — CID 533935

IUPAC4-methylsulfanylbutan-1-amine
SMILESCSCCCCN
InChIInChI=1S/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3
InChIKeyDFOFJJHACXCMCO-UHFFFAOYSA-N
MW119.23 g/mol
LogP1.09
Rot. Bonds4

About 4-methylsulfanylbutan-1-amine

4-methylsulfanylbutan-1-amine (PubChem CID 533935) has the molecular formula C5H13NS and a molecular weight of 119.23 g/mol. Its IUPAC name is 4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound Name4-methylsulfanylbutan-1-amine
PubChem CID533935
Molecular FormulaC5H13NS
Molecular Weight119.23 g/mol
Exact Mass119.08
IUPAC Name4-methylsulfanylbutan-1-amine
SMILESCSCCCCN
InChIInChI=1S/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3
InChIKeyDFOFJJHACXCMCO-UHFFFAOYSA-N
XLogP1.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.23
LogP ≤ 51.09
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-methylsulfanylbutan-1-amine?
The IUPAC name of 4-methylsulfanylbutan-1-amine (CID 533935) is 4-methylsulfanylbutan-1-amine.
What is the SMILES notation for 4-methylsulfanylbutan-1-amine?
The canonical SMILES for 4-methylsulfanylbutan-1-amine is CSCCCCN.
What is the InChIKey of 4-methylsulfanylbutan-1-amine?
The InChIKey is DFOFJJHACXCMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3.
What are the key properties of 4-methylsulfanylbutan-1-amine?
4-methylsulfanylbutan-1-amine has a molecular weight of 119.23 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 533935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).