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

C7H14ClNO2S — CID 107899986

IUPACN-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NC/C=C/Cl
InChIInChI=1S/C7H14ClNO2S/c1-7(6-12(2,10)11)9-5-3-4-8/h3-4,7,9H,5-6H2,1-2H3/b4-3+
InChIKeyDPVHSIWEYFCCJE-ONEGZZNKSA-N
MW211.71 g/mol
LogP0.76
Rot. Bonds5

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

N-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine (PubChem CID 107899986) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is N-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine
PubChem CID107899986
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC NameN-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NC/C=C/Cl
InChIInChI=1S/C7H14ClNO2S/c1-7(6-12(2,10)11)9-5-3-4-8/h3-4,7,9H,5-6H2,1-2H3/b4-3+
InChIKeyDPVHSIWEYFCCJE-ONEGZZNKSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine (CID 107899986) is N-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine is CC(CS(C)(=O)=O)NC/C=C/Cl.
What is the InChIKey of N-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine?
The InChIKey is DPVHSIWEYFCCJE-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H14ClNO2S/c1-7(6-12(2,10)11)9-5-3-4-8/h3-4,7,9H,5-6H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine?
N-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-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 N-[(E)-3-chloroprop-2-enyl]-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 107899986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).