3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile

C16H10FNO3S2 — CID 12043579

IUPAC3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile
SMILESCS(=O)(=O)c1ccc2c(Oc3ccccc3F)c(C#N)sc2c1
InChIInChI=1S/C16H10FNO3S2/c1-23(19,20)10-6-7-11-14(8-10)22-15(9-18)16(11)21-13-5-3-2-4-12(13)17/h2-8H,1H3
InChIKeyJJPSUFMEYGTOQL-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.11
Rot. Bonds3

About 3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile

3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile (PubChem CID 12043579) has the molecular formula C16H10FNO3S2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile
PubChem CID12043579
Molecular FormulaC16H10FNO3S2
Molecular Weight347.39 g/mol
Exact Mass347.01
IUPAC Name3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile
SMILESCS(=O)(=O)c1ccc2c(Oc3ccccc3F)c(C#N)sc2c1
InChIInChI=1S/C16H10FNO3S2/c1-23(19,20)10-6-7-11-14(8-10)22-15(9-18)16(11)21-13-5-3-2-4-12(13)17/h2-8H,1H3
InChIKeyJJPSUFMEYGTOQL-UHFFFAOYSA-N
XLogP4.11
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methylsulfonyl-3-phenylsulfanyl-1-benzothiophene-2-carbonitrile
CID 18461562
1-(2-fluorophenoxy)-4-methylsulfonyl-2-(trifluoromethyl)benzene
CID 173140942
7-(2-fluorophenoxy)-2-(4-methylsulfonylphenyl)thieno[3,2-b]pyridine
CID 141137493
2-(2-fluorophenoxy)-3-methylbenzonitrile
CID 107107441
2-(2-formylphenoxy)-5-methylsulfonylbenzonitrile
CID 15020025
1-(2-bromo-4-methylsulfonylphenoxy)-2,4-difluorobenzene
CID 118022172
4-(2-fluorophenoxy)-3-methylbenzonitrile
CID 54934331
2-(2-fluorophenoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79869560
3-chloro-4-(2-fluorophenoxy)benzenesulfonyl chloride
CID 61375597
4-(2-fluorophenoxy)-5-methyl-1,2-dihydropyrazol-3-one
CID 118430654
1,2-bis[2-[2-(2-fluorophenoxy)phenoxy]phenoxy]benzene
CID 22338502
2-(2-fluorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 7725840

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile (CID 12043579) is 3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile is CS(=O)(=O)c1ccc2c(Oc3ccccc3F)c(C#N)sc2c1.
What is the InChIKey of 3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile?
The InChIKey is JJPSUFMEYGTOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO3S2/c1-23(19,20)10-6-7-11-14(8-10)22-15(9-18)16(11)21-13-5-3-2-4-12(13)17/h2-8H,1H3.
What are the key properties of 3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile?
3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile has a molecular weight of 347.39 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenoxy)-6-methylsulfonyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 12043579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).