4-(2-methylprop-2-enylsulfonyl)butan-1-amine

C8H17NO2S — CID 82180362

IUPAC4-(2-methylprop-2-enylsulfonyl)butan-1-amine
SMILESC=C(C)CS(=O)(=O)CCCCN
InChIInChI=1S/C8H17NO2S/c1-8(2)7-12(10,11)6-4-3-5-9/h1,3-7,9H2,2H3
InChIKeyHDDYPQZRPKUXDV-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.72
Rot. Bonds6

About 4-(2-methylprop-2-enylsulfonyl)butan-1-amine

4-(2-methylprop-2-enylsulfonyl)butan-1-amine (PubChem CID 82180362) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 4-(2-methylprop-2-enylsulfonyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-methylprop-2-enylsulfonyl)butan-1-amine
PubChem CID82180362
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name4-(2-methylprop-2-enylsulfonyl)butan-1-amine
SMILESC=C(C)CS(=O)(=O)CCCCN
InChIInChI=1S/C8H17NO2S/c1-8(2)7-12(10,11)6-4-3-5-9/h1,3-7,9H2,2H3
InChIKeyHDDYPQZRPKUXDV-UHFFFAOYSA-N
XLogP0.72
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-methylprop-2-enylsulfonyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-fluoro-2-(2-methylpropylsulfonylmethyl)prop-2-en-1-amine
CID 19858178
3-Fluoro-2-(2-methylpropylsulfonylmethyl)prop-2-en-1-amine
CID 53998513
(Z)-3-fluoro-2-(2-methylpropylsulfonylmethyl)prop-2-en-1-amine
CID 52914361
3-(2-Methylprop-2-enylsulfonyl)propan-1-amine
CID 58684037
3-[(E)-2-methylbut-2-enyl]sulfonylpropan-1-amine
CID 58684118
3-[(E)-2-methylbut-2-enyl]sulfinylpropan-1-amine
CID 58684305
2-(3-Methylbut-2-enylsulfonyl)ethanamine
CID 58684439
2-(4-Methylpent-3-enylsulfonyl)ethanamine
CID 58684442
3-(2-Methylprop-2-enylsulfinyl)propan-1-amine
CID 58684491
2-(2-Methylprop-2-enylsulfinyl)ethanamine
CID 58684571
3-(4-Methylpent-3-enylsulfonyl)propan-1-amine
CID 58684766
2-(2-Methylprop-2-enylsulfonyl)ethanamine
CID 58684849

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enylsulfonyl)butan-1-amine?
The IUPAC name of 4-(2-methylprop-2-enylsulfonyl)butan-1-amine (CID 82180362) is 4-(2-methylprop-2-enylsulfonyl)butan-1-amine.
What is the SMILES notation for 4-(2-methylprop-2-enylsulfonyl)butan-1-amine?
The canonical SMILES for 4-(2-methylprop-2-enylsulfonyl)butan-1-amine is C=C(C)CS(=O)(=O)CCCCN.
What is the InChIKey of 4-(2-methylprop-2-enylsulfonyl)butan-1-amine?
The InChIKey is HDDYPQZRPKUXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2)7-12(10,11)6-4-3-5-9/h1,3-7,9H2,2H3.
What are the key properties of 4-(2-methylprop-2-enylsulfonyl)butan-1-amine?
4-(2-methylprop-2-enylsulfonyl)butan-1-amine has a molecular weight of 191.30 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enylsulfonyl)butan-1-amine is sourced from PubChem (CID 82180362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).