N-butyl-N-hexylsulfanylbutan-1-amine

C14H31NS — CID 3028574

IUPACN-butyl-N-hexylsulfanylbutan-1-amine
SMILESCCCCCCSN(CCCC)CCCC
InChIInChI=1S/C14H31NS/c1-4-7-10-11-14-16-15(12-8-5-2)13-9-6-3/h4-14H2,1-3H3
InChIKeyVQGBDLQHQNSLCP-UHFFFAOYSA-N
MW245.48 g/mol
LogP5.12
Rot. Bonds12

About N-butyl-N-hexylsulfanylbutan-1-amine

N-butyl-N-hexylsulfanylbutan-1-amine (PubChem CID 3028574) has the molecular formula C14H31NS and a molecular weight of 245.48 g/mol. Its IUPAC name is N-butyl-N-hexylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-butyl-N-hexylsulfanylbutan-1-amine
PubChem CID3028574
Molecular FormulaC14H31NS
Molecular Weight245.48 g/mol
Exact Mass245.22
IUPAC NameN-butyl-N-hexylsulfanylbutan-1-amine
SMILESCCCCCCSN(CCCC)CCCC
InChIInChI=1S/C14H31NS/c1-4-7-10-11-14-16-15(12-8-5-2)13-9-6-3/h4-14H2,1-3H3
InChIKeyVQGBDLQHQNSLCP-UHFFFAOYSA-N
XLogP5.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.48
LogP ≤ 55.12
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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Related Compounds

1-Propanesulfenamide, N,N-dipropyl-
CID 3030905
N-butylsulfanyl-N-ethylethanamine
CID 13152232
N-(fluoromethyl)-N-pentylsulfanylbutan-1-amine
CID 142121420
N,N-Dibutylpropanesulfenamide
CID 3030904
2-(Dihexylamino)ethane-1-thiol
CID 4083636
N-ethyl-N-pentylsulfanylethanamine
CID 12568362
N-ethylsulfanyl-N-propylpropan-1-amine
CID 14693713
6-(Diethylamino)hexane-1-thiol
CID 17766668
6-(Dibutylamino)hexane-1-thiol
CID 17766679
6-(Dipropylamino)hexane-1-thiol
CID 17766687
6-[Butyl(ethyl)amino]hexane-1-thiol
CID 17766747
N-butyl-N-cyclohexylsulfanylbutan-1-amine
CID 17821291

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-hexylsulfanylbutan-1-amine?
The IUPAC name of N-butyl-N-hexylsulfanylbutan-1-amine (CID 3028574) is N-butyl-N-hexylsulfanylbutan-1-amine.
What is the SMILES notation for N-butyl-N-hexylsulfanylbutan-1-amine?
The canonical SMILES for N-butyl-N-hexylsulfanylbutan-1-amine is CCCCCCSN(CCCC)CCCC.
What is the InChIKey of N-butyl-N-hexylsulfanylbutan-1-amine?
The InChIKey is VQGBDLQHQNSLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NS/c1-4-7-10-11-14-16-15(12-8-5-2)13-9-6-3/h4-14H2,1-3H3.
What are the key properties of N-butyl-N-hexylsulfanylbutan-1-amine?
N-butyl-N-hexylsulfanylbutan-1-amine has a molecular weight of 245.48 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-hexylsulfanylbutan-1-amine is sourced from PubChem (CID 3028574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).