3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine

C8H17NO2S — CID 103817603

IUPAC3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine
SMILESCC(C)=CCNCCS(C)(=O)=O
InChIInChI=1S/C8H17NO2S/c1-8(2)4-5-9-6-7-12(3,10)11/h4,9H,5-7H2,1-3H3
InChIKeyBNIVNRFBOQRKLG-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.59
Rot. Bonds5

About 3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine

3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine (PubChem CID 103817603) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine
PubChem CID103817603
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine
SMILESCC(C)=CCNCCS(C)(=O)=O
InChIInChI=1S/C8H17NO2S/c1-8(2)4-5-9-6-7-12(3,10)11/h4,9H,5-7H2,1-3H3
InChIKeyBNIVNRFBOQRKLG-UHFFFAOYSA-N
XLogP0.59
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 ≤ 50.59
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 3-methyl-N-(2-methylsulfonylethyl)but-2-en-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 3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine (CID 103817603) is 3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine is CC(C)=CCNCCS(C)(=O)=O.
What is the InChIKey of 3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine?
The InChIKey is BNIVNRFBOQRKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2)4-5-9-6-7-12(3,10)11/h4,9H,5-7H2,1-3H3.
What are the key properties of 3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine?
3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine has a molecular weight of 191.30 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylsulfonylethyl)but-2-en-1-amine is sourced from PubChem (CID 103817603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).