3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine

C6H14ClNO2S — CID 19078105

IUPAC3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine
SMILESCNCCCS(=O)(=O)CCCl
InChIInChI=1S/C6H14ClNO2S/c1-8-4-2-5-11(9,10)6-3-7/h8H,2-6H2,1H3
InChIKeyFQAWOJJISSKGBP-UHFFFAOYSA-N
MW199.70 g/mol
LogP0.25
Rot. Bonds6

About 3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine

3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine (PubChem CID 19078105) has the molecular formula C6H14ClNO2S and a molecular weight of 199.70 g/mol. Its IUPAC name is 3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine
PubChem CID19078105
Molecular FormulaC6H14ClNO2S
Molecular Weight199.70 g/mol
Exact Mass199.04
IUPAC Name3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine
SMILESCNCCCS(=O)(=O)CCCl
InChIInChI=1S/C6H14ClNO2S/c1-8-4-2-5-11(9,10)6-3-7/h8H,2-6H2,1H3
InChIKeyFQAWOJJISSKGBP-UHFFFAOYSA-N
XLogP0.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.70
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine (CID 19078105) is 3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine is CNCCCS(=O)(=O)CCCl.
What is the InChIKey of 3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine?
The InChIKey is FQAWOJJISSKGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClNO2S/c1-8-4-2-5-11(9,10)6-3-7/h8H,2-6H2,1H3.
What are the key properties of 3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine?
3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine has a molecular weight of 199.70 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine is sourced from PubChem (CID 19078105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).