2,5-difluoro-3-methylsulfanylbenzonitrile

C8H5F2NS — CID 117280034

IUPAC2,5-difluoro-3-methylsulfanylbenzonitrile
SMILESCSc1cc(F)cc(C#N)c1F
InChIInChI=1S/C8H5F2NS/c1-12-7-3-6(9)2-5(4-11)8(7)10/h2-3H,1H3
InChIKeyIAJMEUKOTMMUNO-UHFFFAOYSA-N
MW185.20 g/mol
LogP2.56
Rot. Bonds1

About 2,5-difluoro-3-methylsulfanylbenzonitrile

2,5-difluoro-3-methylsulfanylbenzonitrile (PubChem CID 117280034) has the molecular formula C8H5F2NS and a molecular weight of 185.20 g/mol. Its IUPAC name is 2,5-difluoro-3-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2,5-difluoro-3-methylsulfanylbenzonitrile
PubChem CID117280034
Molecular FormulaC8H5F2NS
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name2,5-difluoro-3-methylsulfanylbenzonitrile
SMILESCSc1cc(F)cc(C#N)c1F
InChIInChI=1S/C8H5F2NS/c1-12-7-3-6(9)2-5(4-11)8(7)10/h2-3H,1H3
InChIKeyIAJMEUKOTMMUNO-UHFFFAOYSA-N
XLogP2.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,5-trifluorobenzonitrile
CID 2776998
4-fluoro-2-methylsulfanylbenzonitrile
CID 16753944
3-(chloromethyl)-2,5-difluorobenzonitrile
CID 130951372
4,5-diamino-2-methylsulfanylbenzonitrile
CID 134459844
5-fluoro-3-hydroxy-2-methylbenzonitrile
CID 86715311
2,5-difluoro-3-methylsulfanylbenzaldehyde
CID 117275473
1-(3-cyano-2,5-difluorophenyl)ethyl carbamate
CID 175332870
2-ethylsulfanyl-5-fluorobenzonitrile
CID 63667696
3-cyclopropyloxy-2,5-difluorobenzonitrile
CID 156825517
5-(fluoromethyl)-2-methylsulfanylbenzonitrile
CID 91881492
4-chloro-2-methylsulfanylbenzonitrile
CID 19076710
2,3,5-trifluoro-4-methylbenzonitrile
CID 24820344

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-methylsulfanylbenzonitrile?
The IUPAC name of 2,5-difluoro-3-methylsulfanylbenzonitrile (CID 117280034) is 2,5-difluoro-3-methylsulfanylbenzonitrile.
What is the SMILES notation for 2,5-difluoro-3-methylsulfanylbenzonitrile?
The canonical SMILES for 2,5-difluoro-3-methylsulfanylbenzonitrile is CSc1cc(F)cc(C#N)c1F.
What is the InChIKey of 2,5-difluoro-3-methylsulfanylbenzonitrile?
The InChIKey is IAJMEUKOTMMUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NS/c1-12-7-3-6(9)2-5(4-11)8(7)10/h2-3H,1H3.
What are the key properties of 2,5-difluoro-3-methylsulfanylbenzonitrile?
2,5-difluoro-3-methylsulfanylbenzonitrile has a molecular weight of 185.20 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-methylsulfanylbenzonitrile is sourced from PubChem (CID 117280034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).