N-butyl-N-methylsulfanylbutan-1-amine

C9H21NS — CID 21163221

IUPACN-butyl-N-methylsulfanylbutan-1-amine
SMILESCCCCN(CCCC)SC
InChIInChI=1S/C9H21NS/c1-4-6-8-10(11-3)9-7-5-2/h4-9H2,1-3H3
InChIKeyJGUYXGZMIADEBE-UHFFFAOYSA-N
MW175.34 g/mol
LogP3.17
Rot. Bonds7

About N-butyl-N-methylsulfanylbutan-1-amine

N-butyl-N-methylsulfanylbutan-1-amine (PubChem CID 21163221) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is N-butyl-N-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-butyl-N-methylsulfanylbutan-1-amine
PubChem CID21163221
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC NameN-butyl-N-methylsulfanylbutan-1-amine
SMILESCCCCN(CCCC)SC
InChIInChI=1S/C9H21NS/c1-4-6-8-10(11-3)9-7-5-2/h4-9H2,1-3H3
InChIKeyJGUYXGZMIADEBE-UHFFFAOYSA-N
XLogP3.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methylsulfanylbutan-1-amine?
The IUPAC name of N-butyl-N-methylsulfanylbutan-1-amine (CID 21163221) is N-butyl-N-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-butyl-N-methylsulfanylbutan-1-amine?
The canonical SMILES for N-butyl-N-methylsulfanylbutan-1-amine is CCCCN(CCCC)SC.
What is the InChIKey of N-butyl-N-methylsulfanylbutan-1-amine?
The InChIKey is JGUYXGZMIADEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-4-6-8-10(11-3)9-7-5-2/h4-9H2,1-3H3.
What are the key properties of N-butyl-N-methylsulfanylbutan-1-amine?
N-butyl-N-methylsulfanylbutan-1-amine has a molecular weight of 175.34 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methylsulfanylbutan-1-amine is sourced from PubChem (CID 21163221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).