1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C11H10ClNO3S — CID 168691682

IUPAC1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2cc(Cl)ccc2S)C1
InChIInChI=1S/C11H10ClNO3S/c12-7-1-2-9(17)8(4-7)13-5-6(11(15)16)3-10(13)14/h1-2,4,6,17H,3,5H2,(H,15,16)
InChIKeyRNVTYPAMWNSQOJ-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.07
Rot. Bonds2

About 1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691682) has the molecular formula C11H10ClNO3S and a molecular weight of 271.72 g/mol. Its IUPAC name is 1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691682
Molecular FormulaC11H10ClNO3S
Molecular Weight271.72 g/mol
Exact Mass271.01
IUPAC Name1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2cc(Cl)ccc2S)C1
InChIInChI=1S/C11H10ClNO3S/c12-7-1-2-9(17)8(4-7)13-5-6(11(15)16)3-10(13)14/h1-2,4,6,17H,3,5H2,(H,15,16)
InChIKeyRNVTYPAMWNSQOJ-UHFFFAOYSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 81262940
1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691853
1-(2-acetamido-5-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690527
1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671425
1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691584
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
4-(azepane-1-carbonyl)-1-(2,5-dichlorophenyl)pyrrolidin-2-one
CID 113191077
1-[4-(2,5-dichlorophenyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 166398697
1-(3-aminonaphthalen-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692175
1-(2-amino-4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691824
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691682) is 1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2cc(Cl)ccc2S)C1.
What is the InChIKey of 1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RNVTYPAMWNSQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3S/c12-7-1-2-9(17)8(4-7)13-5-6(11(15)16)3-10(13)14/h1-2,4,6,17H,3,5H2,(H,15,16).
What are the key properties of 1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 271.72 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).