1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H12ClNOS2 — CID 168671425

IUPAC1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cc(Cl)ccc1S
InChIInChI=1S/C11H12ClNOS2/c12-8-1-2-10(16)9(4-8)13-5-7(6-15)3-11(13)14/h1-2,4,7,15-16H,3,5-6H2
InChIKeyHLPGBXJJIRKMQI-UHFFFAOYSA-N
MW273.81 g/mol
LogP2.91
Rot. Bonds2

About 1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671425) has the molecular formula C11H12ClNOS2 and a molecular weight of 273.81 g/mol. Its IUPAC name is 1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671425
Molecular FormulaC11H12ClNOS2
Molecular Weight273.81 g/mol
Exact Mass273.00
IUPAC Name1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cc(Cl)ccc1S
InChIInChI=1S/C11H12ClNOS2/c12-8-1-2-10(16)9(4-8)13-5-7(6-15)3-11(13)14/h1-2,4,7,15-16H,3,5-6H2
InChIKeyHLPGBXJJIRKMQI-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 52.91
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-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670299
1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691682
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671264
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671674
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168671407
1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671730
1-(2-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671293
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671425) is 1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1cc(Cl)ccc1S.
What is the InChIKey of 1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is HLPGBXJJIRKMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNOS2/c12-8-1-2-10(16)9(4-8)13-5-7(6-15)3-11(13)14/h1-2,4,7,15-16H,3,5-6H2.
What are the key properties of 1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 273.81 g/mol, XLogP of 2.91, 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)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).