2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile

C13H16N2O3S — CID 156567077

IUPAC2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile
SMILESCc1ccc(S(=O)N2CCC(O)(CO)C2)c(C#N)c1
InChIInChI=1S/C13H16N2O3S/c1-10-2-3-12(11(6-10)7-14)19(18)15-5-4-13(17,8-15)9-16/h2-3,6,16-17H,4-5,8-9H2,1H3
InChIKeyPPCIZFBBTVGUNN-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.32
Rot. Bonds3

About 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile

2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile (PubChem CID 156567077) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile
PubChem CID156567077
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile
SMILESCc1ccc(S(=O)N2CCC(O)(CO)C2)c(C#N)c1
InChIInChI=1S/C13H16N2O3S/c1-10-2-3-12(11(6-10)7-14)19(18)15-5-4-13(17,8-15)9-16/h2-3,6,16-17H,4-5,8-9H2,1H3
InChIKeyPPCIZFBBTVGUNN-UHFFFAOYSA-N
XLogP0.32
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfonylbenzonitrile
CID 141757005
4-(((3S,4R)-1-((4-cyano-2-methyl-phenyl)sulfonyl)-4-hydroxy-4-(hydroxymethyl) pyrrolidin-3-yl)sulfonyl)-2-fluorobenzonitrile
CID 141757085
3-fluoro-4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134374916
3-(Difluoromethyl)-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
CID 134375004
(3R)-3-(hydroxymethyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 134375051
2-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 134378382
5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378734
2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 139325535
2-[3-Hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile
CID 142309382
2-[3-Hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 142309387
5-Fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
CID 142309469
1-[4-(Difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol
CID 142309476

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile?
The IUPAC name of 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile (CID 156567077) is 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile.
What is the SMILES notation for 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile?
The canonical SMILES for 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile is Cc1ccc(S(=O)N2CCC(O)(CO)C2)c(C#N)c1.
What is the InChIKey of 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile?
The InChIKey is PPCIZFBBTVGUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-10-2-3-12(11(6-10)7-14)19(18)15-5-4-13(17,8-15)9-16/h2-3,6,16-17H,4-5,8-9H2,1H3.
What are the key properties of 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile?
2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile is sourced from PubChem (CID 156567077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).