1-(4-chlorophenyl)-2-methylsulfonylethanamine

C9H12ClNO2S — CID 62474002

IUPAC1-(4-chlorophenyl)-2-methylsulfonylethanamine
SMILESCS(=O)(=O)CC(N)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO2S/c1-14(12,13)6-9(11)7-2-4-8(10)5-3-7/h2-5,9H,6,11H2,1H3
InChIKeyYKMNZNYQKFYLOJ-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.38
Rot. Bonds3

About 1-(4-chlorophenyl)-2-methylsulfonylethanamine

1-(4-chlorophenyl)-2-methylsulfonylethanamine (PubChem CID 62474002) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-methylsulfonylethanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-methylsulfonylethanamine
PubChem CID62474002
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name1-(4-chlorophenyl)-2-methylsulfonylethanamine
SMILESCS(=O)(=O)CC(N)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO2S/c1-14(12,13)6-9(11)7-2-4-8(10)5-3-7/h2-5,9H,6,11H2,1H3
InChIKeyYKMNZNYQKFYLOJ-UHFFFAOYSA-N
XLogP1.38
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-methylsulfonylethanamine?
The IUPAC name of 1-(4-chlorophenyl)-2-methylsulfonylethanamine (CID 62474002) is 1-(4-chlorophenyl)-2-methylsulfonylethanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-methylsulfonylethanamine?
The canonical SMILES for 1-(4-chlorophenyl)-2-methylsulfonylethanamine is CS(=O)(=O)CC(N)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-methylsulfonylethanamine?
The InChIKey is YKMNZNYQKFYLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c1-14(12,13)6-9(11)7-2-4-8(10)5-3-7/h2-5,9H,6,11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-methylsulfonylethanamine?
1-(4-chlorophenyl)-2-methylsulfonylethanamine has a molecular weight of 233.72 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-methylsulfonylethanamine is sourced from PubChem (CID 62474002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).