3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine

C7H14ClNO2S — CID 106437516

IUPAC3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine
SMILESCC(=CCl)CNCCS(C)(=O)=O
InChIInChI=1S/C7H14ClNO2S/c1-7(5-8)6-9-3-4-12(2,10)11/h5,9H,3-4,6H2,1-2H3
InChIKeyGLJHVURAMCSIPS-UHFFFAOYSA-N
MW211.71 g/mol
LogP0.76
Rot. Bonds5

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

3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine (PubChem CID 106437516) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine
PubChem CID106437516
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Name3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine
SMILESCC(=CCl)CNCCS(C)(=O)=O
InChIInChI=1S/C7H14ClNO2S/c1-7(5-8)6-9-3-4-12(2,10)11/h5,9H,3-4,6H2,1-2H3
InChIKeyGLJHVURAMCSIPS-UHFFFAOYSA-N
XLogP0.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 50.76
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine (CID 106437516) is 3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine is CC(=CCl)CNCCS(C)(=O)=O.
What is the InChIKey of 3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine?
The InChIKey is GLJHVURAMCSIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO2S/c1-7(5-8)6-9-3-4-12(2,10)11/h5,9H,3-4,6H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine?
3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine has a molecular weight of 211.71 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(2-methylsulfonylethyl)prop-2-en-1-amine is sourced from PubChem (CID 106437516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).