2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile

C13H16FNOS — CID 114013651

IUPAC2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile
SMILESCC(C)CCS(=O)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FNOS/c1-10(2)5-6-17(16)9-11-3-4-13(14)12(7-11)8-15/h3-4,7,10H,5-6,9H2,1-2H3
InChIKeyCWANQRKZTAYHKO-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.99
Rot. Bonds5

About 2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile

2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile (PubChem CID 114013651) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile
PubChem CID114013651
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile
SMILESCC(C)CCS(=O)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FNOS/c1-10(2)5-6-17(16)9-11-3-4-13(14)12(7-11)8-15/h3-4,7,10H,5-6,9H2,1-2H3
InChIKeyCWANQRKZTAYHKO-UHFFFAOYSA-N
XLogP2.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile
CID 107894584
2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid
CID 107885678
5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107894573
5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
CID 114012158
3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 107881372
2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile
CID 75509229
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107889584
5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881819
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile?
The IUPAC name of 2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile (CID 114013651) is 2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile is CC(C)CCS(=O)Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile?
The InChIKey is CWANQRKZTAYHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-10(2)5-6-17(16)9-11-3-4-13(14)12(7-11)8-15/h3-4,7,10H,5-6,9H2,1-2H3.
What are the key properties of 2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile?
2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile has a molecular weight of 253.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 114013651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).