N-methylsulfanylbutan-1-amine

C5H13NS — CID 54125413

IUPACN-methylsulfanylbutan-1-amine
SMILESCCCCNSC
InChIInChI=1S/C5H13NS/c1-3-4-5-6-7-2/h6H,3-5H2,1-2H3
InChIKeyNQPUSQFMRQRVRU-UHFFFAOYSA-N
MW119.23 g/mol
LogP1.65
Rot. Bonds4

About N-methylsulfanylbutan-1-amine

N-methylsulfanylbutan-1-amine (PubChem CID 54125413) has the molecular formula C5H13NS and a molecular weight of 119.23 g/mol. Its IUPAC name is N-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-methylsulfanylbutan-1-amine
PubChem CID54125413
Molecular FormulaC5H13NS
Molecular Weight119.23 g/mol
Exact Mass119.08
IUPAC NameN-methylsulfanylbutan-1-amine
SMILESCCCCNSC
InChIInChI=1S/C5H13NS/c1-3-4-5-6-7-2/h6H,3-5H2,1-2H3
InChIKeyNQPUSQFMRQRVRU-UHFFFAOYSA-N
XLogP1.65
TPSA12.03 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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfanylbutan-1-amine?
The IUPAC name of N-methylsulfanylbutan-1-amine (CID 54125413) is N-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-methylsulfanylbutan-1-amine?
The canonical SMILES for N-methylsulfanylbutan-1-amine is CCCCNSC.
What is the InChIKey of N-methylsulfanylbutan-1-amine?
The InChIKey is NQPUSQFMRQRVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NS/c1-3-4-5-6-7-2/h6H,3-5H2,1-2H3.
What are the key properties of N-methylsulfanylbutan-1-amine?
N-methylsulfanylbutan-1-amine has a molecular weight of 119.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanylbutan-1-amine is sourced from PubChem (CID 54125413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).