3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile

C13H10FNOS — CID 107780171

IUPAC3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1occc1SCc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H10FNOS/c1-9-13(2-3-16-9)17-8-11-4-10(7-15)5-12(14)6-11/h2-6H,8H2,1H3
InChIKeyOSNPXNPXZWAUMA-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.89
Rot. Bonds3

About 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile

3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 107780171) has the molecular formula C13H10FNOS and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile
PubChem CID107780171
Molecular FormulaC13H10FNOS
Molecular Weight247.29 g/mol
Exact Mass247.05
IUPAC Name3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1occc1SCc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H10FNOS/c1-9-13(2-3-16-9)17-8-11-4-10(7-15)5-12(14)6-11/h2-6H,8H2,1H3
InChIKeyOSNPXNPXZWAUMA-UHFFFAOYSA-N
XLogP3.89
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 114000768
3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile
CID 107749556
3-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 107749495
3-bromo-5-[(2-methylfuran-3-yl)sulfanylmethyl]aniline
CID 107779903
3-bromo-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyridine
CID 104922705
3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile
CID 115406565
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
1-(5-fluoro-2-hydroxyphenyl)-2-(2-methylfuran-3-yl)sulfanylethanone
CID 114000859
3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile
CID 112659601
3,5-difluoro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
CID 78988459
4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 114001143
4-chloro-2-[(2-methylfuran-3-yl)sulfanylmethyl]pyridine
CID 107779318

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile (CID 107780171) is 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile is Cc1occc1SCc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is OSNPXNPXZWAUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNOS/c1-9-13(2-3-16-9)17-8-11-4-10(7-15)5-12(14)6-11/h2-6H,8H2,1H3.
What are the key properties of 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile?
3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 247.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 107780171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).