N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine

C8H16ClNO2S — CID 75361676

IUPACN-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)N(C)C/C=C/Cl
InChIInChI=1S/C8H16ClNO2S/c1-8(7-13(3,11)12)10(2)6-4-5-9/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyRDFNDIFLHIFLQW-SNAWJCMRSA-N
MW225.74 g/mol
LogP1.10
Rot. Bonds5

About N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine

N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine (PubChem CID 75361676) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine
PubChem CID75361676
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC NameN-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)N(C)C/C=C/Cl
InChIInChI=1S/C8H16ClNO2S/c1-8(7-13(3,11)12)10(2)6-4-5-9/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyRDFNDIFLHIFLQW-SNAWJCMRSA-N
XLogP1.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine (CID 75361676) is N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine is CC(CS(C)(=O)=O)N(C)C/C=C/Cl.
What is the InChIKey of N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine?
The InChIKey is RDFNDIFLHIFLQW-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-8(7-13(3,11)12)10(2)6-4-5-9/h4-5,8H,6-7H2,1-3H3/b5-4+.
What are the key properties of N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine?
N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine has a molecular weight of 225.74 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 75361676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).