5-butylsulfonylpentan-1-amine

C9H21NO2S — CID 64698649

IUPAC5-butylsulfonylpentan-1-amine
SMILESCCCCS(=O)(=O)CCCCCN
InChIInChI=1S/C9H21NO2S/c1-2-3-8-13(11,12)9-6-4-5-7-10/h2-10H2,1H3
InChIKeyXBKXFXBWHABRML-UHFFFAOYSA-N
MW207.34 g/mol
LogP1.33
Rot. Bonds8

About 5-butylsulfonylpentan-1-amine

5-butylsulfonylpentan-1-amine (PubChem CID 64698649) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is 5-butylsulfonylpentan-1-amine.

Molecular Properties

Compound Name5-butylsulfonylpentan-1-amine
PubChem CID64698649
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Name5-butylsulfonylpentan-1-amine
SMILESCCCCS(=O)(=O)CCCCCN
InChIInChI=1S/C9H21NO2S/c1-2-3-8-13(11,12)9-6-4-5-7-10/h2-10H2,1H3
InChIKeyXBKXFXBWHABRML-UHFFFAOYSA-N
XLogP1.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butylsulfonylpropan-1-amine
CID 43615632
5-ethylsulfonylpentan-1-amine
CID 54172156
1-octylsulfonylnonane
CID 19089492
calcium;1-butylsulfonylbutane;dichloride
CID 174621632
1-ethylsulfonylheptane
CID 19089519
3-(5-aminopentylsulfonyl)propan-1-ol
CID 170915360
2-(6-aminohexylsulfonyl)ethanol
CID 170917653
5-(3-methylbutylsulfonyl)pentan-1-amine
CID 107767380
bis(nonan-1-amine);sulfuric acid
CID 3055201
bis(nonan-1-amine);sulfate
CID 21153128
5-(5-aminopentylsulfonyl)pentan-1-ol;hydrochloride
CID 170915824
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfonylpentan-1-amine?
The IUPAC name of 5-butylsulfonylpentan-1-amine (CID 64698649) is 5-butylsulfonylpentan-1-amine.
What is the SMILES notation for 5-butylsulfonylpentan-1-amine?
The canonical SMILES for 5-butylsulfonylpentan-1-amine is CCCCS(=O)(=O)CCCCCN.
What is the InChIKey of 5-butylsulfonylpentan-1-amine?
The InChIKey is XBKXFXBWHABRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S/c1-2-3-8-13(11,12)9-6-4-5-7-10/h2-10H2,1H3.
What are the key properties of 5-butylsulfonylpentan-1-amine?
5-butylsulfonylpentan-1-amine has a molecular weight of 207.34 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfonylpentan-1-amine is sourced from PubChem (CID 64698649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).