N-butyl-N-butylsulfanylbutan-1-amine

C12H27NS — CID 22117134

IUPACN-butyl-N-butylsulfanylbutan-1-amine
SMILESCCCCSN(CCCC)CCCC
InChIInChI=1S/C12H27NS/c1-4-7-10-13(11-8-5-2)14-12-9-6-3/h4-12H2,1-3H3
InChIKeyFVHVGPXMSUERLV-UHFFFAOYSA-N
MW217.42 g/mol
LogP4.34
Rot. Bonds10

About N-butyl-N-butylsulfanylbutan-1-amine

N-butyl-N-butylsulfanylbutan-1-amine (PubChem CID 22117134) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is N-butyl-N-butylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-butyl-N-butylsulfanylbutan-1-amine
PubChem CID22117134
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC NameN-butyl-N-butylsulfanylbutan-1-amine
SMILESCCCCSN(CCCC)CCCC
InChIInChI=1S/C12H27NS/c1-4-7-10-13(11-8-5-2)14-12-9-6-3/h4-12H2,1-3H3
InChIKeyFVHVGPXMSUERLV-UHFFFAOYSA-N
XLogP4.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
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-butyl-N-butylsulfanylbutan-1-amine?
The IUPAC name of N-butyl-N-butylsulfanylbutan-1-amine (CID 22117134) is N-butyl-N-butylsulfanylbutan-1-amine.
What is the SMILES notation for N-butyl-N-butylsulfanylbutan-1-amine?
The canonical SMILES for N-butyl-N-butylsulfanylbutan-1-amine is CCCCSN(CCCC)CCCC.
What is the InChIKey of N-butyl-N-butylsulfanylbutan-1-amine?
The InChIKey is FVHVGPXMSUERLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-4-7-10-13(11-8-5-2)14-12-9-6-3/h4-12H2,1-3H3.
What are the key properties of N-butyl-N-butylsulfanylbutan-1-amine?
N-butyl-N-butylsulfanylbutan-1-amine has a molecular weight of 217.42 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-butylsulfanylbutan-1-amine is sourced from PubChem (CID 22117134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).