2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile

C12H14FNO2S — CID 107120039

IUPAC2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile
SMILESCOCCCS(=O)Cc1cccc(C#N)c1F
InChIInChI=1S/C12H14FNO2S/c1-16-6-3-7-17(15)9-11-5-2-4-10(8-14)12(11)13/h2,4-5H,3,6-7,9H2,1H3
InChIKeyRTGNQJMLEFXBBL-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.98
Rot. Bonds6

About 2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile

2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile (PubChem CID 107120039) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile
PubChem CID107120039
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile
SMILESCOCCCS(=O)Cc1cccc(C#N)c1F
InChIInChI=1S/C12H14FNO2S/c1-16-6-3-7-17(15)9-11-5-2-4-10(8-14)12(11)13/h2,4-5H,3,6-7,9H2,1H3
InChIKeyRTGNQJMLEFXBBL-UHFFFAOYSA-N
XLogP1.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.98
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

2-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 64691269
methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate
CID 107119223
2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 106794395
methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate
CID 115463281
2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile
CID 107120079
3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 107119222
3-(ethoxymethyl)-2-fluorobenzonitrile
CID 107115085
2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile
CID 64689814
methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
CID 107114513
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile?
The IUPAC name of 2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile (CID 107120039) is 2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile?
The canonical SMILES for 2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile is COCCCS(=O)Cc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile?
The InChIKey is RTGNQJMLEFXBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c1-16-6-3-7-17(15)9-11-5-2-4-10(8-14)12(11)13/h2,4-5H,3,6-7,9H2,1H3.
What are the key properties of 2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile?
2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile has a molecular weight of 255.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 107120039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).