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

C12H13IN2O2S — CID 168706789

IUPACS-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(I)ccc2N)C1
InChIInChI=1S/C12H13IN2O2S/c1-7(16)18-9-5-12(17)15(6-9)11-4-8(13)2-3-10(11)14/h2-4,9H,5-6,14H2,1H3
InChIKeyRTEFSGCLENSFBA-UHFFFAOYSA-N
MW376.22 g/mol
LogP2.26
Rot. Bonds2

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

S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706789) has the molecular formula C12H13IN2O2S and a molecular weight of 376.22 g/mol. Its IUPAC name is S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706789
Molecular FormulaC12H13IN2O2S
Molecular Weight376.22 g/mol
Exact Mass375.97
IUPAC NameS-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(I)ccc2N)C1
InChIInChI=1S/C12H13IN2O2S/c1-7(16)18-9-5-12(17)15(6-9)11-4-8(13)2-3-10(11)14/h2-4,9H,5-6,14H2,1H3
InChIKeyRTEFSGCLENSFBA-UHFFFAOYSA-N
XLogP2.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
1-(2-amino-5-iodophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691866
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid
CID 168706490
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
S-[1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705521
4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-chlorobenzoic acid
CID 168706756
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707102

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706789) is S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(I)ccc2N)C1.
What is the InChIKey of S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is RTEFSGCLENSFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2S/c1-7(16)18-9-5-12(17)15(6-9)11-4-8(13)2-3-10(11)14/h2-4,9H,5-6,14H2,1H3.
What are the key properties of S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 376.22 g/mol, XLogP of 2.26, 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-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).