S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C12H12Cl2N2O2S — CID 168707102

IUPACS-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(Cl)cc(Cl)c2N)C1
InChIInChI=1S/C12H12Cl2N2O2S/c1-6(17)19-8-4-11(18)16(5-8)10-3-7(13)2-9(14)12(10)15/h2-3,8H,4-5,15H2,1H3
InChIKeyLQJBPTQBLSQZSJ-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.96
Rot. Bonds2

About S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707102) has the molecular formula C12H12Cl2N2O2S and a molecular weight of 319.21 g/mol. Its IUPAC name is S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707102
Molecular FormulaC12H12Cl2N2O2S
Molecular Weight319.21 g/mol
Exact Mass318.00
IUPAC NameS-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(Cl)cc(Cl)c2N)C1
InChIInChI=1S/C12H12Cl2N2O2S/c1-6(17)19-8-4-11(18)16(5-8)10-3-7(13)2-9(14)12(10)15/h2-3,8H,4-5,15H2,1H3
InChIKeyLQJBPTQBLSQZSJ-UHFFFAOYSA-N
XLogP2.96
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(3-chloro-5-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705693
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(5-chloro-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705434
1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168698272
4-amino-1-(2-amino-3,5-dichlorophenyl)pyrrolidin-2-one
CID 168701038
4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-chlorobenzoic acid
CID 168706756
S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705228
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706574
S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705462
S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707102) is S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(Cl)cc(Cl)c2N)C1.
What is the InChIKey of S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is LQJBPTQBLSQZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2S/c1-6(17)19-8-4-11(18)16(5-8)10-3-7(13)2-9(14)12(10)15/h2-3,8H,4-5,15H2,1H3.
What are the key properties of S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 319.21 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).