2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

C11H12ClNO3S — CID 2763893

IUPAC2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3S/c12-9-3-1-8(2-4-9)5-13-10(14)6-17-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyYRBOSRDVVKCJCS-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.77
Rot. Bonds6

About 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2763893) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2763893
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3S/c12-9-3-1-8(2-4-9)5-13-10(14)6-17-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyYRBOSRDVVKCJCS-UHFFFAOYSA-N
XLogP1.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 2763893) is 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is YRBOSRDVVKCJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c12-9-3-1-8(2-4-9)5-13-10(14)6-17-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 273.74 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2763893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).