5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile

C12H13FN2O2S — CID 142309469

IUPAC5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
SMILESN#Cc1cc(F)ccc1S(=O)N1CCC(CO)C1
InChIInChI=1S/C12H13FN2O2S/c13-11-1-2-12(10(5-11)6-14)18(17)15-4-3-9(7-15)8-16/h1-2,5,9,16H,3-4,7-8H2
InChIKeyXUBHYDLODMHWBD-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.03
Rot. Bonds3

About 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile

5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile (PubChem CID 142309469) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
PubChem CID142309469
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
SMILESN#Cc1cc(F)ccc1S(=O)N1CCC(CO)C1
InChIInChI=1S/C12H13FN2O2S/c13-11-1-2-12(10(5-11)6-14)18(17)15-4-3-9(7-15)8-16/h1-2,5,9,16H,3-4,7-8H2
InChIKeyXUBHYDLODMHWBD-UHFFFAOYSA-N
XLogP1.03
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
The IUPAC name of 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile (CID 142309469) is 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile.
What is the SMILES notation for 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
The canonical SMILES for 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile is N#Cc1cc(F)ccc1S(=O)N1CCC(CO)C1.
What is the InChIKey of 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
The InChIKey is XUBHYDLODMHWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-11-1-2-12(10(5-11)6-14)18(17)15-4-3-9(7-15)8-16/h1-2,5,9,16H,3-4,7-8H2.
What are the key properties of 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile has a molecular weight of 268.31 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile is sourced from PubChem (CID 142309469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).