2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate

C12H8Cl2NO4S- — CID 6956893

IUPAC2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESO=C([O-])CS[C@@H]1CC(=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)/p-1/t9-/m1/s1
InChIKeyJVBPWORHZOGJBF-SECBINFHSA-M
MW333.17 g/mol
LogP1.11
Rot. Bonds4

About 2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate

2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (PubChem CID 6956893) has the molecular formula C12H8Cl2NO4S- and a molecular weight of 333.17 g/mol. Its IUPAC name is 2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
PubChem CID6956893
Molecular FormulaC12H8Cl2NO4S-
Molecular Weight333.17 g/mol
Exact Mass331.96
IUPAC Name2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESO=C([O-])CS[C@@H]1CC(=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)/p-1/t9-/m1/s1
InChIKeyJVBPWORHZOGJBF-SECBINFHSA-M
XLogP1.11
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 7377865
N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1116625
(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 51568653
2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1118615
2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 2854747
2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 776640
2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242193
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43860519
1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 23101822
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate
CID 6925384
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934805

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of 2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (CID 6956893) is 2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for 2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for 2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is O=C([O-])CS[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The InChIKey is JVBPWORHZOGJBF-SECBINFHSA-M. 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)/p-1/t9-/m1/s1.
What are the key properties of 2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate has a molecular weight of 333.17 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 6956893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).