1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H11ClFNOS — CID 168671508

IUPAC1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H11ClFNOS/c12-9-2-1-8(4-10(9)13)14-5-7(6-16)3-11(14)15/h1-2,4,7,16H,3,5-6H2
InChIKeyIWBFJAYKOCUOGM-UHFFFAOYSA-N
MW259.73 g/mol
LogP2.76
Rot. Bonds2

About 1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671508) has the molecular formula C11H11ClFNOS and a molecular weight of 259.73 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671508
Molecular FormulaC11H11ClFNOS
Molecular Weight259.73 g/mol
Exact Mass259.02
IUPAC Name1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H11ClFNOS/c12-9-2-1-8(4-10(9)13)14-5-7(6-16)3-11(14)15/h1-2,4,7,16H,3,5-6H2
InChIKeyIWBFJAYKOCUOGM-UHFFFAOYSA-N
XLogP2.76
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669946
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-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671504
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101
4-(chloromethyl)-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one
CID 168508834
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671425

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671508) is 1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is IWBFJAYKOCUOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNOS/c12-9-2-1-8(4-10(9)13)14-5-7(6-16)3-11(14)15/h1-2,4,7,16H,3,5-6H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 259.73 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).