3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile

C13H8ClFN2OS — CID 115477488

IUPAC3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8ClFN2OS/c14-11-6-10(3-4-12(11)15)19(18)8-9-2-1-5-17-13(9)7-16/h1-6H,8H2
InChIKeyOMWSZKMWRWCDRB-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.05
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile

3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile (PubChem CID 115477488) has the molecular formula C13H8ClFN2OS and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile
PubChem CID115477488
Molecular FormulaC13H8ClFN2OS
Molecular Weight294.74 g/mol
Exact Mass294.00
IUPAC Name3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8ClFN2OS/c14-11-6-10(3-4-12(11)15)19(18)8-9-2-1-5-17-13(9)7-16/h1-6H,8H2
InChIKeyOMWSZKMWRWCDRB-UHFFFAOYSA-N
XLogP3.05
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,5-difluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64691744
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile
CID 115477489
3-(3-aminopropylsulfinylmethyl)pyridine-2-carbonitrile
CID 81187209
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 113318087
2-chloro-4-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81202034
4-[(4-chlorophenyl)sulfinylmethyl]-3-fluorobenzonitrile
CID 64692080
3-[(2,3,4-trifluoroanilino)methyl]pyridine-2-carbonitrile
CID 62895867
3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile
CID 62919246
3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile
CID 64692156
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline
CID 115477239
3-[(3-amino-2-pyridinyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 61369050
3-[(4-chlorophenyl)methoxymethyl]pyridine-2-carbonitrile
CID 65125922

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile (CID 115477488) is 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile is N#Cc1ncccc1CS(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile?
The InChIKey is OMWSZKMWRWCDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2OS/c14-11-6-10(3-4-12(11)15)19(18)8-9-2-1-5-17-13(9)7-16/h1-6H,8H2.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile?
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile has a molecular weight of 294.74 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 115477488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).