1-hexylsulfanylbutan-2-amine

C10H23NS — CID 66228933

IUPAC1-hexylsulfanylbutan-2-amine
SMILESCCCCCCSCC(N)CC
InChIInChI=1S/C10H23NS/c1-3-5-6-7-8-12-9-10(11)4-2/h10H,3-9,11H2,1-2H3
InChIKeyLBPSYKLAZMVPJS-UHFFFAOYSA-N
MW189.37 g/mol
LogP3.04
Rot. Bonds8

About 1-hexylsulfanylbutan-2-amine

1-hexylsulfanylbutan-2-amine (PubChem CID 66228933) has the molecular formula C10H23NS and a molecular weight of 189.37 g/mol. Its IUPAC name is 1-hexylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-hexylsulfanylbutan-2-amine
PubChem CID66228933
Molecular FormulaC10H23NS
Molecular Weight189.37 g/mol
Exact Mass189.16
IUPAC Name1-hexylsulfanylbutan-2-amine
SMILESCCCCCCSCC(N)CC
InChIInChI=1S/C10H23NS/c1-3-5-6-7-8-12-9-10(11)4-2/h10H,3-9,11H2,1-2H3
InChIKeyLBPSYKLAZMVPJS-UHFFFAOYSA-N
XLogP3.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.37
LogP ≤ 53.04
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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Related Compounds

1-propylsulfanylundecan-2-amine
CID 65129364
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
1-hexylsulfanyltetradecane
CID 87077491
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758
1-tetracosylsulfanyltetracosane
CID 14647813

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfanylbutan-2-amine?
The IUPAC name of 1-hexylsulfanylbutan-2-amine (CID 66228933) is 1-hexylsulfanylbutan-2-amine.
What is the SMILES notation for 1-hexylsulfanylbutan-2-amine?
The canonical SMILES for 1-hexylsulfanylbutan-2-amine is CCCCCCSCC(N)CC.
What is the InChIKey of 1-hexylsulfanylbutan-2-amine?
The InChIKey is LBPSYKLAZMVPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NS/c1-3-5-6-7-8-12-9-10(11)4-2/h10H,3-9,11H2,1-2H3.
What are the key properties of 1-hexylsulfanylbutan-2-amine?
1-hexylsulfanylbutan-2-amine has a molecular weight of 189.37 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanylbutan-2-amine is sourced from PubChem (CID 66228933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).