(2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile

C12H13FN2OS — CID 68786204

IUPAC(2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile
SMILESCc1ccc(S(=O)N2C[C@H](F)C[C@@H]2C#N)cc1
InChIInChI=1S/C12H13FN2OS/c1-9-2-4-12(5-3-9)17(16)15-8-10(13)6-11(15)7-14/h2-5,10-11H,6,8H2,1H3/t10-,11-,17?/m1/s1
InChIKeyLYMGEPCMOBTXHU-CSKHJBKKSA-N
MW252.31 g/mol
LogP1.95
Rot. Bonds2

About (2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile

(2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile (PubChem CID 68786204) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is (2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile
PubChem CID68786204
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name(2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile
SMILESCc1ccc(S(=O)N2C[C@H](F)C[C@@H]2C#N)cc1
InChIInChI=1S/C12H13FN2OS/c1-9-2-4-12(5-3-9)17(16)15-8-10(13)6-11(15)7-14/h2-5,10-11H,6,8H2,1H3/t10-,11-,17?/m1/s1
InChIKeyLYMGEPCMOBTXHU-CSKHJBKKSA-N
XLogP1.95
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile;N-phenylformamide
CID 168892750
methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate
CID 19067230
1-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]aziridine
CID 134925711
1-[(R)-ethynylsulfinyl]-4-methylbenzene
CID 11137478
1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene
CID 134894533
(2R)-1-(4-methylphenyl)sulfinyl-2-phenylazetidine
CID 122388943
4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 89449467
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 10799049
(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 177013008
(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785301
(2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile
CID 176907962
4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane
CID 145128247

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile?
The IUPAC name of (2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile (CID 68786204) is (2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile is Cc1ccc(S(=O)N2C[C@H](F)C[C@@H]2C#N)cc1.
What is the InChIKey of (2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile?
The InChIKey is LYMGEPCMOBTXHU-CSKHJBKKSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-9-2-4-12(5-3-9)17(16)15-8-10(13)6-11(15)7-14/h2-5,10-11H,6,8H2,1H3/t10-,11-,17?/m1/s1.
What are the key properties of (2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile?
(2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile has a molecular weight of 252.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 68786204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).