S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate

C12H10ClNO3S — CID 6922468

IUPACS-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C12H10ClNO3S/c1-7(15)18-10-6-11(16)14(12(10)17)9-4-2-8(13)3-5-9/h2-5,10H,6H2,1H3/t10-/m0/s1
InChIKeyDJILQGNCXNMGHW-JTQLQIEISA-N
MW283.74 g/mol
LogP2.25
Rot. Bonds2

About S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate

S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate (PubChem CID 6922468) has the molecular formula C12H10ClNO3S and a molecular weight of 283.74 g/mol. Its IUPAC name is S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
PubChem CID6922468
Molecular FormulaC12H10ClNO3S
Molecular Weight283.74 g/mol
Exact Mass283.01
IUPAC NameS-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C12H10ClNO3S/c1-7(15)18-10-6-11(16)14(12(10)17)9-4-2-8(13)3-5-9/h2-5,10H,6H2,1H3/t10-/m0/s1
InChIKeyDJILQGNCXNMGHW-JTQLQIEISA-N
XLogP2.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273198
4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51577726
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-iodophenyl)-N'-methylcarbamimidothioate
CID 6342766
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273154
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 132771693
3-(4-chlorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 138975835
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406
ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride
CID 17385750
(3R)-3-(4-chlorophenyl)sulfanyl-1-(3,4-difluorophenyl)pyrrolidine-2,5-dione
CID 98568401
N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 3967367
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242197

Frequently Asked Questions

What is the IUPAC name of S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate (CID 6922468) is S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate is CC(=O)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate?
The InChIKey is DJILQGNCXNMGHW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10ClNO3S/c1-7(15)18-10-6-11(16)14(12(10)17)9-4-2-8(13)3-5-9/h2-5,10H,6H2,1H3/t10-/m0/s1.
What are the key properties of S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate?
S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate has a molecular weight of 283.74 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 6922468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).