1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H10Cl2FNOS — CID 168671264

IUPAC1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C11H10Cl2FNOS/c12-7-2-8(13)10(3-9(7)14)15-4-6(5-17)1-11(15)16/h2-3,6,17H,1,4-5H2
InChIKeyKSOSXIIBKHEXKB-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.42
Rot. Bonds2

About 1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671264) has the molecular formula C11H10Cl2FNOS and a molecular weight of 294.18 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671264
Molecular FormulaC11H10Cl2FNOS
Molecular Weight294.18 g/mol
Exact Mass292.98
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C11H10Cl2FNOS/c12-7-2-8(13)10(3-9(7)14)15-4-6(5-17)1-11(15)16/h2-3,6,17H,1,4-5H2
InChIKeyKSOSXIIBKHEXKB-UHFFFAOYSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichloro-5-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663323
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671293
1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671425
1-(2-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670299
1-(5-fluoro-2-iodophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671432
4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168671407
1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709794
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671264) is 1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is KSOSXIIBKHEXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2FNOS/c12-7-2-8(13)10(3-9(7)14)15-4-6(5-17)1-11(15)16/h2-3,6,17H,1,4-5H2.
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 294.18 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).