1-butylsulfanylpropan-1-amine

C7H17NS — CID 22096872

IUPAC1-butylsulfanylpropan-1-amine
SMILESCCCCSC(N)CC
InChIInChI=1S/C7H17NS/c1-3-5-6-9-7(8)4-2/h7H,3-6,8H2,1-2H3
InChIKeyVCWBIEYRQWEOPA-UHFFFAOYSA-N
MW147.29 g/mol
LogP2.21
Rot. Bonds5

About 1-butylsulfanylpropan-1-amine

1-butylsulfanylpropan-1-amine (PubChem CID 22096872) has the molecular formula C7H17NS and a molecular weight of 147.29 g/mol. Its IUPAC name is 1-butylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-butylsulfanylpropan-1-amine
PubChem CID22096872
Molecular FormulaC7H17NS
Molecular Weight147.29 g/mol
Exact Mass147.11
IUPAC Name1-butylsulfanylpropan-1-amine
SMILESCCCCSC(N)CC
InChIInChI=1S/C7H17NS/c1-3-5-6-9-7(8)4-2/h7H,3-6,8H2,1-2H3
InChIKeyVCWBIEYRQWEOPA-UHFFFAOYSA-N
XLogP2.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-decylsulfanylethanol
CID 54510008
1-butan-2-ylsulfanylbutane
CID 525455
1-(butyldisulfanyl)butane;copper
CID 159977501
6-butylsulfanylhexan-2-amine
CID 64611512
2-butan-2-ylsulfanyl-3-butylsulfanylbutane
CID 173286004
6-butylsulfanyldodecane
CID 137401964
1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane
CID 152715253
1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine
CID 55015354
1-hexylsulfanylbutan-2-amine
CID 66228933
1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate
CID 174948464
ethanol;heptane;propan-2-amine
CID 87057720
1-butylsulfanylbutane;hydroiodide
CID 160789075

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanylpropan-1-amine?
The IUPAC name of 1-butylsulfanylpropan-1-amine (CID 22096872) is 1-butylsulfanylpropan-1-amine.
What is the SMILES notation for 1-butylsulfanylpropan-1-amine?
The canonical SMILES for 1-butylsulfanylpropan-1-amine is CCCCSC(N)CC.
What is the InChIKey of 1-butylsulfanylpropan-1-amine?
The InChIKey is VCWBIEYRQWEOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NS/c1-3-5-6-9-7(8)4-2/h7H,3-6,8H2,1-2H3.
What are the key properties of 1-butylsulfanylpropan-1-amine?
1-butylsulfanylpropan-1-amine has a molecular weight of 147.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylpropan-1-amine is sourced from PubChem (CID 22096872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).