3-pentylsulfonylbutan-2-amine

C9H21NO2S — CID 107758703

IUPAC3-pentylsulfonylbutan-2-amine
SMILESCCCCCS(=O)(=O)C(C)C(C)N
InChIInChI=1S/C9H21NO2S/c1-4-5-6-7-13(11,12)9(3)8(2)10/h8-9H,4-7,10H2,1-3H3
InChIKeyTVXCXMMHJMFMEX-UHFFFAOYSA-N
MW207.34 g/mol
LogP1.33
Rot. Bonds6

About 3-pentylsulfonylbutan-2-amine

3-pentylsulfonylbutan-2-amine (PubChem CID 107758703) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is 3-pentylsulfonylbutan-2-amine.

Molecular Properties

Compound Name3-pentylsulfonylbutan-2-amine
PubChem CID107758703
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Name3-pentylsulfonylbutan-2-amine
SMILESCCCCCS(=O)(=O)C(C)C(C)N
InChIInChI=1S/C9H21NO2S/c1-4-5-6-7-13(11,12)9(3)8(2)10/h8-9H,4-7,10H2,1-3H3
InChIKeyTVXCXMMHJMFMEX-UHFFFAOYSA-N
XLogP1.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

1-butan-2-ylsulfonylpentane
CID 159645630
1-propan-2-ylsulfonylhexane
CID 59079246
methyl 2-methyl-3-pentylsulfonylbutanoate
CID 107746575
N-ethyl-2-pentylsulfonylpentan-3-amine
CID 107758688
3-pentylsulfonylbutanenitrile
CID 107766802
1-pentan-3-ylsulfonyldodecane
CID 90977253
N,N-diaminopentane-1-sulfonamide
CID 88729680
4-decylsulfonylbutan-2-amine
CID 81195492
2-octylsulfonylpropanoate
CID 57360053
2-octadecylsulfonylpropanoic acid
CID 22623737
1-[bis(methylsulfonyl)methylsulfonyl]octadecane
CID 153470196
8-propan-2-ylsulfonyloctan-4-amine
CID 106732205

Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfonylbutan-2-amine?
The IUPAC name of 3-pentylsulfonylbutan-2-amine (CID 107758703) is 3-pentylsulfonylbutan-2-amine.
What is the SMILES notation for 3-pentylsulfonylbutan-2-amine?
The canonical SMILES for 3-pentylsulfonylbutan-2-amine is CCCCCS(=O)(=O)C(C)C(C)N.
What is the InChIKey of 3-pentylsulfonylbutan-2-amine?
The InChIKey is TVXCXMMHJMFMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S/c1-4-5-6-7-13(11,12)9(3)8(2)10/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 3-pentylsulfonylbutan-2-amine?
3-pentylsulfonylbutan-2-amine has a molecular weight of 207.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfonylbutan-2-amine is sourced from PubChem (CID 107758703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).