2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

C10H9ClNO3S- — CID 6969899

IUPAC2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESO=C([O-])CSCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO3S/c11-7-1-3-8(4-2-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/p-1
InChIKeyFWDHMMXOGXPPLJ-UHFFFAOYSA-M
MW258.71 g/mol
LogP0.76
Rot. Bonds5

About 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 6969899) has the molecular formula C10H9ClNO3S- and a molecular weight of 258.71 g/mol. Its IUPAC name is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID6969899
Molecular FormulaC10H9ClNO3S-
Molecular Weight258.71 g/mol
Exact Mass258.00
IUPAC Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESO=C([O-])CSCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO3S/c11-7-1-3-8(4-2-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/p-1
InChIKeyFWDHMMXOGXPPLJ-UHFFFAOYSA-M
XLogP0.76
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476
2-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 2075802
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
N-(4-chlorophenyl)-2-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylacetamide
CID 26577783
2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 6930186
2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 6952062
2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-propylacetamide
CID 9163333
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 4096018
2-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 7699071
N-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetamide
CID 9145872
propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732137
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (CID 6969899) is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is O=C([O-])CSCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is FWDHMMXOGXPPLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10ClNO3S/c11-7-1-3-8(4-2-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/p-1.
What are the key properties of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 258.71 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 6969899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).