2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

C12H9Cl2NO4S — CID 660187

IUPAC2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C12H9Cl2NO4S/c13-7-2-1-6(3-8(7)14)15-10(16)4-9(12(15)19)20-5-11(17)18/h1-3,9H,4-5H2,(H,17,18)
InChIKeyJVBPWORHZOGJBF-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.44
Rot. Bonds4

About 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 660187) has the molecular formula C12H9Cl2NO4S and a molecular weight of 334.18 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
PubChem CID660187
Molecular FormulaC12H9Cl2NO4S
Molecular Weight334.18 g/mol
Exact Mass332.96
IUPAC Name2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C12H9Cl2NO4S/c13-7-2-1-6(3-8(7)14)15-10(16)4-9(12(15)19)20-5-11(17)18/h1-3,9H,4-5H2,(H,17,18)
InChIKeyJVBPWORHZOGJBF-UHFFFAOYSA-N
XLogP2.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Amino-ethylsulfanyl)-1-(3,4-dichloro-phenyl)-pyrrolidine-2,5-dione
CID 17385934
2,5-Piperidinedione, 1-(3,4-dichlorophenyl)-
CID 670632
{[1-(3-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]thio}acetic acid
CID 2827720
{[1-(4-Chlorophenyl)-2,5-dioxopyrrolidin-3-YL]thio}acetic acid
CID 2827715
2-((2,5-Dioxo-1-phenylpyrrolidin-3-yl)sulfanyl)acetic acid
CID 2732735
3-{[1-(4-Chloro-2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}propanoic acid
CID 2978519
1-(3,4-Dichlorophenyl)-3-(sulfanylmethyl)pyrrolidine-2,5-dione
CID 156013303
1-(3-Chlorophenyl)-3-sulfanylpyrrolidine-2,5-dione
CID 156019185
1-(3,4-Dichlorophenyl)-3-sulfanylpyrrolidine-2,5-dione
CID 156021642
Rhodanine, 3-(3,4-dichlorophenyl)-5-methyl-
CID 204626
Rhodanine, 3-(3,4-dichlorophenyl)-5-ethyl-
CID 205397
Rhodanine, 3-(3,4-dichlorophenyl)-5-propyl-
CID 205398

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (CID 660187) is 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is O=C(O)CSC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is JVBPWORHZOGJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO4S/c13-7-2-1-6(3-8(7)14)15-10(16)4-9(12(15)19)20-5-11(17)18/h1-3,9H,4-5H2,(H,17,18).
What are the key properties of 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 334.18 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 660187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).