5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile

C12H14FNS — CID 103758835

IUPAC5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
SMILESCC(C)(C)SCc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H14FNS/c1-12(2,3)15-8-9-4-5-11(13)10(6-9)7-14/h4-6H,8H2,1-3H3
InChIKeyLIHRQRQWCPTEHZ-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.73
Rot. Bonds2

About 5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile

5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile (PubChem CID 103758835) has the molecular formula C12H14FNS and a molecular weight of 223.32 g/mol. Its IUPAC name is 5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
PubChem CID103758835
Molecular FormulaC12H14FNS
Molecular Weight223.32 g/mol
Exact Mass223.08
IUPAC Name5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
SMILESCC(C)(C)SCc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H14FNS/c1-12(2,3)15-8-9-4-5-11(13)10(6-9)7-14/h4-6H,8H2,1-3H3
InChIKeyLIHRQRQWCPTEHZ-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]benzonitrile
CID 103758746
5-(3-aminopropylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881810
5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881819
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
2-fluoro-5-[[4-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 107887977
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
2-fluoro-5-(thiophen-2-ylsulfanylmethyl)benzonitrile
CID 103758883
5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880595

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile (CID 103758835) is 5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile is CC(C)(C)SCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile?
The InChIKey is LIHRQRQWCPTEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNS/c1-12(2,3)15-8-9-4-5-11(13)10(6-9)7-14/h4-6H,8H2,1-3H3.
What are the key properties of 5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile?
5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile has a molecular weight of 223.32 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile is sourced from PubChem (CID 103758835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).