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

C12H14ClNOS2 — CID 168670299

IUPAC1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCSc1ccc(Cl)cc1N1CC(CS)CC1=O
InChIInChI=1S/C12H14ClNOS2/c1-17-11-3-2-9(13)5-10(11)14-6-8(7-16)4-12(14)15/h2-3,5,8,16H,4,6-7H2,1H3
InChIKeySEOMEBNJBHMDMI-UHFFFAOYSA-N
MW287.84 g/mol
LogP3.34
Rot. Bonds3

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

1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670299) has the molecular formula C12H14ClNOS2 and a molecular weight of 287.84 g/mol. Its IUPAC name is 1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670299
Molecular FormulaC12H14ClNOS2
Molecular Weight287.84 g/mol
Exact Mass287.02
IUPAC Name1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCSc1ccc(Cl)cc1N1CC(CS)CC1=O
InChIInChI=1S/C12H14ClNOS2/c1-17-11-3-2-9(13)5-10(11)14-6-8(7-16)4-12(14)15/h2-3,5,8,16H,4,6-7H2,1H3
InChIKeySEOMEBNJBHMDMI-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.84
LogP ≤ 53.34
H-Bond Donors ≤ 51
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-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671425
1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500978
1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671264
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671324
1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671293
1-(2-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671674
1-(3-fluoro-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671786

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670299) is 1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is CSc1ccc(Cl)cc1N1CC(CS)CC1=O.
What is the InChIKey of 1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is SEOMEBNJBHMDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS2/c1-17-11-3-2-9(13)5-10(11)14-6-8(7-16)4-12(14)15/h2-3,5,8,16H,4,6-7H2,1H3.
What are the key properties of 1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 287.84 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).