4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile

C13H7ClF2N2S — CID 166782421

IUPAC4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2nc(Cl)ccc2F)c(F)c1
InChIInChI=1S/C13H7ClF2N2S/c14-12-4-3-10(15)13(18-12)19-7-9-2-1-8(6-17)5-11(9)16/h1-5H,7H2
InChIKeyYNQULOCEQCWWBT-UHFFFAOYSA-N
MW296.73 g/mol
LogP4.18
Rot. Bonds3

About 4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile

4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile (PubChem CID 166782421) has the molecular formula C13H7ClF2N2S and a molecular weight of 296.73 g/mol. Its IUPAC name is 4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile
PubChem CID166782421
Molecular FormulaC13H7ClF2N2S
Molecular Weight296.73 g/mol
Exact Mass296.00
IUPAC Name4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2nc(Cl)ccc2F)c(F)c1
InChIInChI=1S/C13H7ClF2N2S/c14-12-4-3-10(15)13(18-12)19-7-9-2-1-8(6-17)5-11(9)16/h1-5H,7H2
InChIKeyYNQULOCEQCWWBT-UHFFFAOYSA-N
XLogP4.18
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 79133447
4-[6-[(4-cyano-2-fluorophenyl)methylsulfanyl]-5-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175885143
3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 135933619
4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
CID 134611185
4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 17456629
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 28538828
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile
CID 112806310
4-[(4-chlorophenyl)sulfinylmethyl]-3-fluorobenzonitrile
CID 64692080
4-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 17411325
6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61304958
4-[[(6-chloropyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 133346590
4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114484025

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile (CID 166782421) is 4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile is N#Cc1ccc(CSc2nc(Cl)ccc2F)c(F)c1.
What is the InChIKey of 4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile?
The InChIKey is YNQULOCEQCWWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2N2S/c14-12-4-3-10(15)13(18-12)19-7-9-2-1-8(6-17)5-11(9)16/h1-5H,7H2.
What are the key properties of 4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile?
4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile has a molecular weight of 296.73 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 166782421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).