1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C12H14FNOS — CID 168670683

IUPAC1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1cccc(F)c1N1CC(CS)CC1=O
InChIInChI=1S/C12H14FNOS/c1-8-3-2-4-10(13)12(8)14-6-9(7-16)5-11(14)15/h2-4,9,16H,5-7H2,1H3
InChIKeyYPDKGQYRCGATJX-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.42
Rot. Bonds2

About 1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670683) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670683
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1cccc(F)c1N1CC(CS)CC1=O
InChIInChI=1S/C12H14FNOS/c1-8-3-2-4-10(13)12(8)14-6-9(7-16)5-11(14)15/h2-4,9,16H,5-7H2,1H3
InChIKeyYPDKGQYRCGATJX-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.42
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-(2-amino-6-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672168
1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669897
4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one
CID 168656942
1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669679
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
1-(6-amino-2,3-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671334
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(4-fluoro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672319
1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670582

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670683) is 1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is Cc1cccc(F)c1N1CC(CS)CC1=O.
What is the InChIKey of 1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is YPDKGQYRCGATJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-8-3-2-4-10(13)12(8)14-6-9(7-16)5-11(14)15/h2-4,9,16H,5-7H2,1H3.
What are the key properties of 1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 239.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).