1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C13H17FN2OS — CID 168669946

IUPAC1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCN(C)c1ccc(N2CC(CS)CC2=O)cc1F
InChIInChI=1S/C13H17FN2OS/c1-15(2)12-4-3-10(6-11(12)14)16-7-9(8-18)5-13(16)17/h3-4,6,9,18H,5,7-8H2,1-2H3
InChIKeyVJDXXHNZDPUWLR-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.17
Rot. Bonds3

About 1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669946) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669946
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCN(C)c1ccc(N2CC(CS)CC2=O)cc1F
InChIInChI=1S/C13H17FN2OS/c1-15(2)12-4-3-10(6-11(12)14)16-7-9(8-18)5-13(16)17/h3-4,6,9,18H,5,7-8H2,1-2H3
InChIKeyVJDXXHNZDPUWLR-UHFFFAOYSA-N
XLogP2.17
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)-3-fluorophenyl]-4-hydroxypyrrolidin-2-one
CID 168702104
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671536
1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670752
1-(2-methylindazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670795

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669946) is 1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one is CN(C)c1ccc(N2CC(CS)CC2=O)cc1F.
What is the InChIKey of 1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is VJDXXHNZDPUWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-15(2)12-4-3-10(6-11(12)14)16-7-9(8-18)5-13(16)17/h3-4,6,9,18H,5,7-8H2,1-2H3.
What are the key properties of 1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 268.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).