1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone

C15H14ClNOS — CID 114790216

IUPAC1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1cc(SCc2ccc(Cl)cc2)ccc1N
InChIInChI=1S/C15H14ClNOS/c1-10(18)14-8-13(6-7-15(14)17)19-9-11-2-4-12(16)5-3-11/h2-8H,9,17H2,1H3
InChIKeyNXZNTJYBNWAJFN-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.42
Rot. Bonds4

About 1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone

1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone (PubChem CID 114790216) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone
PubChem CID114790216
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1cc(SCc2ccc(Cl)cc2)ccc1N
InChIInChI=1S/C15H14ClNOS/c1-10(18)14-8-13(6-7-15(14)17)19-9-11-2-4-12(16)5-3-11/h2-8H,9,17H2,1H3
InChIKeyNXZNTJYBNWAJFN-UHFFFAOYSA-N
XLogP4.42
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone (CID 114790216) is 1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone is CC(=O)c1cc(SCc2ccc(Cl)cc2)ccc1N.
What is the InChIKey of 1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone?
The InChIKey is NXZNTJYBNWAJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c1-10(18)14-8-13(6-7-15(14)17)19-9-11-2-4-12(16)5-3-11/h2-8H,9,17H2,1H3.
What are the key properties of 1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone?
1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone has a molecular weight of 291.80 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 114790216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).