2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate

C12H9INO4S- — CID 7377865

IUPAC2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESO=C([O-])CS[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C12H10INO4S/c13-7-1-3-8(4-2-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)/p-1/t9-/m0/s1
InChIKeyAFYVLXCMQVUVPG-VIFPVBQESA-M
MW390.18 g/mol
LogP0.41
Rot. Bonds4

About 2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate

2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (PubChem CID 7377865) has the molecular formula C12H9INO4S- and a molecular weight of 390.18 g/mol. Its IUPAC name is 2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
PubChem CID7377865
Molecular FormulaC12H9INO4S-
Molecular Weight390.18 g/mol
Exact Mass389.93
IUPAC Name2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESO=C([O-])CS[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C12H10INO4S/c13-7-1-3-8(4-2-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)/p-1/t9-/m0/s1
InChIKeyAFYVLXCMQVUVPG-VIFPVBQESA-M
XLogP0.41
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 6956893
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 4653975
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
N-(2-ethyl-6-methylphenyl)-2-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1243902
2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 43860528
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-iodophenyl)propanamide
CID 27136917
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 2964691
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate
CID 6343143
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
(3R)-3-ethylsulfanyl-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 92639985

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of 2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (CID 7377865) is 2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for 2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for 2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is O=C([O-])CS[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O.
What is the InChIKey of 2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The InChIKey is AFYVLXCMQVUVPG-VIFPVBQESA-M. The full InChI is InChI=1S/C12H10INO4S/c13-7-1-3-8(4-2-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)/p-1/t9-/m0/s1.
What are the key properties of 2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate has a molecular weight of 390.18 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 7377865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).