1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one

C10H8ClF2NOS — CID 168709794

IUPAC1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1cc(F)c(F)cc1Cl
InChIInChI=1S/C10H8ClF2NOS/c11-6-2-7(12)8(13)3-9(6)14-4-5(16)1-10(14)15/h2-3,5,16H,1,4H2
InChIKeyXWTBFZYLRRIFEV-UHFFFAOYSA-N
MW263.70 g/mol
LogP2.65
Rot. Bonds1

About 1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one

1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709794) has the molecular formula C10H8ClF2NOS and a molecular weight of 263.70 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709794
Molecular FormulaC10H8ClF2NOS
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1cc(F)c(F)cc1Cl
InChIInChI=1S/C10H8ClF2NOS/c11-6-2-7(12)8(13)3-9(6)14-4-5(16)1-10(14)15/h2-3,5,16H,1,4H2
InChIKeyXWTBFZYLRRIFEV-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 52.65
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-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
4-chloro-1-(2-chloro-4-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168687983
1-(2-chlorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710154
1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709013
1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671264
1-(4-fluoro-2-iodophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710105
4-sulfanyl-1-(2,3,5,6-tetrafluorophenyl)pyrrolidin-2-one
CID 168709690
1-(2-amino-5-bromo-3-fluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710377
4-amino-1-(2-chloro-4-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168699685
1-(2,4-dichloro-5-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663323
1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709708
1-(3-chloro-2-hydroxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168710558

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one (CID 168709794) is 1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is XWTBFZYLRRIFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2NOS/c11-6-2-7(12)8(13)3-9(6)14-4-5(16)1-10(14)15/h2-3,5,16H,1,4H2.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one?
1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 263.70 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).