5-(fluoromethyl)-2-methylsulfanylbenzonitrile

C9H8FNS — CID 91881492

IUPAC5-(fluoromethyl)-2-methylsulfanylbenzonitrile
SMILESCSc1ccc(CF)cc1C#N
InChIInChI=1S/C9H8FNS/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-4H,5H2,1H3
InChIKeyQIUPDTLOBPSJTK-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.75
Rot. Bonds2

About 5-(fluoromethyl)-2-methylsulfanylbenzonitrile

5-(fluoromethyl)-2-methylsulfanylbenzonitrile (PubChem CID 91881492) has the molecular formula C9H8FNS and a molecular weight of 181.23 g/mol. Its IUPAC name is 5-(fluoromethyl)-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-(fluoromethyl)-2-methylsulfanylbenzonitrile
PubChem CID91881492
Molecular FormulaC9H8FNS
Molecular Weight181.23 g/mol
Exact Mass181.04
IUPAC Name5-(fluoromethyl)-2-methylsulfanylbenzonitrile
SMILESCSc1ccc(CF)cc1C#N
InChIInChI=1S/C9H8FNS/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-4H,5H2,1H3
InChIKeyQIUPDTLOBPSJTK-UHFFFAOYSA-N
XLogP2.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-methylsulfanylbenzonitrile
CID 16753944
5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine
CID 160967991
4,5-diamino-2-methylsulfanylbenzonitrile
CID 134459844
2-ethylsulfanyl-5-fluorobenzonitrile
CID 63667696
3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile
CID 84773588
2-benzylsulfanyl-5-ethylbenzonitrile
CID 141402612
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
2,5-difluoro-3-methylsulfanylbenzonitrile
CID 117280034
5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile
CID 91878144
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
CID 103758835

Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-2-methylsulfanylbenzonitrile?
The IUPAC name of 5-(fluoromethyl)-2-methylsulfanylbenzonitrile (CID 91881492) is 5-(fluoromethyl)-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 5-(fluoromethyl)-2-methylsulfanylbenzonitrile?
The canonical SMILES for 5-(fluoromethyl)-2-methylsulfanylbenzonitrile is CSc1ccc(CF)cc1C#N.
What is the InChIKey of 5-(fluoromethyl)-2-methylsulfanylbenzonitrile?
The InChIKey is QIUPDTLOBPSJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNS/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-4H,5H2,1H3.
What are the key properties of 5-(fluoromethyl)-2-methylsulfanylbenzonitrile?
5-(fluoromethyl)-2-methylsulfanylbenzonitrile has a molecular weight of 181.23 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-2-methylsulfanylbenzonitrile is sourced from PubChem (CID 91881492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).