6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid

C14H9FN2O2S — CID 61304958

IUPAC6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESN#Cc1ccc(CSc2ccc(C(=O)O)cn2)c(F)c1
InChIInChI=1S/C14H9FN2O2S/c15-12-5-9(6-16)1-2-11(12)8-20-13-4-3-10(7-17-13)14(18)19/h1-5,7H,8H2,(H,18,19)
InChIKeyITJDIDPDKVBREH-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.08
Rot. Bonds4

About 6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid

6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 61304958) has the molecular formula C14H9FN2O2S and a molecular weight of 288.30 g/mol. Its IUPAC name is 6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID61304958
Molecular FormulaC14H9FN2O2S
Molecular Weight288.30 g/mol
Exact Mass288.04
IUPAC Name6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESN#Cc1ccc(CSc2ccc(C(=O)O)cn2)c(F)c1
InChIInChI=1S/C14H9FN2O2S/c15-12-5-9(6-16)1-2-11(12)8-20-13-4-3-10(7-17-13)14(18)19/h1-5,7H,8H2,(H,18,19)
InChIKeyITJDIDPDKVBREH-UHFFFAOYSA-N
XLogP3.08
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 107878464
6-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81293505
6-[(2,3-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61304812
6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 114929992
6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61299156
6-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79704274
6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 61299527
3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
CID 103705904
4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175885143
4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 17456629
2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile
CID 10541420
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61301260

Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 61304958) is 6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid is N#Cc1ccc(CSc2ccc(C(=O)O)cn2)c(F)c1.
What is the InChIKey of 6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is ITJDIDPDKVBREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O2S/c15-12-5-9(6-16)1-2-11(12)8-20-13-4-3-10(7-17-13)14(18)19/h1-5,7H,8H2,(H,18,19).
What are the key properties of 6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 61304958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).