N-(2-methylsulfonylprop-1-enyl)butan-1-amine

C8H17NO2S — CID 165347672

IUPACN-(2-methylsulfonylprop-1-enyl)butan-1-amine
SMILESCCCCNC=C(C)S(C)(=O)=O
InChIInChI=1S/C8H17NO2S/c1-4-5-6-9-7-8(2)12(3,10)11/h7,9H,4-6H2,1-3H3
InChIKeyCLWXYMNWZCVHJP-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.28
Rot. Bonds5

About N-(2-methylsulfonylprop-1-enyl)butan-1-amine

N-(2-methylsulfonylprop-1-enyl)butan-1-amine (PubChem CID 165347672) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is N-(2-methylsulfonylprop-1-enyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-methylsulfonylprop-1-enyl)butan-1-amine
PubChem CID165347672
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC NameN-(2-methylsulfonylprop-1-enyl)butan-1-amine
SMILESCCCCNC=C(C)S(C)(=O)=O
InChIInChI=1S/C8H17NO2S/c1-4-5-6-9-7-8(2)12(3,10)11/h7,9H,4-6H2,1-3H3
InChIKeyCLWXYMNWZCVHJP-UHFFFAOYSA-N
XLogP1.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-methylsulfonylprop-1-enyl)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

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylprop-1-enyl)butan-1-amine?
The IUPAC name of N-(2-methylsulfonylprop-1-enyl)butan-1-amine (CID 165347672) is N-(2-methylsulfonylprop-1-enyl)butan-1-amine.
What is the SMILES notation for N-(2-methylsulfonylprop-1-enyl)butan-1-amine?
The canonical SMILES for N-(2-methylsulfonylprop-1-enyl)butan-1-amine is CCCCNC=C(C)S(C)(=O)=O.
What is the InChIKey of N-(2-methylsulfonylprop-1-enyl)butan-1-amine?
The InChIKey is CLWXYMNWZCVHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-4-5-6-9-7-8(2)12(3,10)11/h7,9H,4-6H2,1-3H3.
What are the key properties of N-(2-methylsulfonylprop-1-enyl)butan-1-amine?
N-(2-methylsulfonylprop-1-enyl)butan-1-amine has a molecular weight of 191.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylprop-1-enyl)butan-1-amine is sourced from PubChem (CID 165347672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).