1-benzylsulfanylhexan-3-amine

C13H21NS — CID 178163161

IUPAC1-benzylsulfanylhexan-3-amine
SMILESCCCC(N)CCSCc1ccccc1
InChIInChI=1S/C13H21NS/c1-2-6-13(14)9-10-15-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11,14H2,1H3
InChIKeyPPXGPZKORZUHFC-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.44
Rot. Bonds7

About 1-benzylsulfanylhexan-3-amine

1-benzylsulfanylhexan-3-amine (PubChem CID 178163161) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 1-benzylsulfanylhexan-3-amine.

Molecular Properties

Compound Name1-benzylsulfanylhexan-3-amine
PubChem CID178163161
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name1-benzylsulfanylhexan-3-amine
SMILESCCCC(N)CCSCc1ccccc1
InChIInChI=1S/C13H21NS/c1-2-6-13(14)9-10-15-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11,14H2,1H3
InChIKeyPPXGPZKORZUHFC-UHFFFAOYSA-N
XLogP3.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.44
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

(3R)-1-phenylhexan-3-amine
CID 66612996
CID 155578738
CID 155578738
ethane;ethylbenzene;hexan-3-amine
CID 143182014
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
4-benzylsulfanyl-2-(ethylamino)butanamide
CID 63034827
(2S)-2-benzylsulfanylpentan-1-amine
CID 100977725
methyl 4-benzylsulfanyl-2-(ethylamino)butanoate
CID 63034825
2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine
CID 139880662
(2R)-N-(2-benzylsulfanylethyl)-2-[(2-phenylacetyl)amino]pentanamide
CID 95767147
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
methyl 4-benzylsulfanyl-2-(methylamino)butanoate
CID 55143013
(2R)-2-amino-3-benzylsulfanylpropane-1-thiol
CID 121215749

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanylhexan-3-amine?
The IUPAC name of 1-benzylsulfanylhexan-3-amine (CID 178163161) is 1-benzylsulfanylhexan-3-amine.
What is the SMILES notation for 1-benzylsulfanylhexan-3-amine?
The canonical SMILES for 1-benzylsulfanylhexan-3-amine is CCCC(N)CCSCc1ccccc1.
What is the InChIKey of 1-benzylsulfanylhexan-3-amine?
The InChIKey is PPXGPZKORZUHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-2-6-13(14)9-10-15-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11,14H2,1H3.
What are the key properties of 1-benzylsulfanylhexan-3-amine?
1-benzylsulfanylhexan-3-amine has a molecular weight of 223.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanylhexan-3-amine is sourced from PubChem (CID 178163161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).