3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile

C12H15FN2S — CID 103912333

IUPAC3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile
SMILESCN(C)CCSCc1cccc(C#N)c1F
InChIInChI=1S/C12H15FN2S/c1-15(2)6-7-16-9-11-5-3-4-10(8-14)12(11)13/h3-5H,6-7,9H2,1-2H3
InChIKeyLEONRJIKVOTJDN-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.49
Rot. Bonds5

About 3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile

3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 103912333) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile
PubChem CID103912333
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile
SMILESCN(C)CCSCc1cccc(C#N)c1F
InChIInChI=1S/C12H15FN2S/c1-15(2)6-7-16-9-11-5-3-4-10(8-14)12(11)13/h3-5H,6-7,9H2,1-2H3
InChIKeyLEONRJIKVOTJDN-UHFFFAOYSA-N
XLogP2.49
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(benzylsulfanylmethyl)-2-fluorobenzonitrile
CID 103886667
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426085
3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107118287
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile
CID 107118316
3-(cyclopentylsulfanylmethyl)-2-fluorobenzonitrile
CID 103912199
2-fluoro-3-(oxetan-3-ylsulfanylmethyl)benzonitrile
CID 107118343
3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107119986
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
CID 107114943
(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 107120195
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile (CID 103912333) is 3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile is CN(C)CCSCc1cccc(C#N)c1F.
What is the InChIKey of 3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is LEONRJIKVOTJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-15(2)6-7-16-9-11-5-3-4-10(8-14)12(11)13/h3-5H,6-7,9H2,1-2H3.
What are the key properties of 3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile?
3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile has a molecular weight of 238.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylsulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103912333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).