6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile

C12H12FNO3S — CID 14339432

IUPAC6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile
SMILESCS(=O)(=O)CC1(C#N)CCOc2ccc(F)cc21
InChIInChI=1S/C12H12FNO3S/c1-18(15,16)8-12(7-14)4-5-17-11-3-2-9(13)6-10(11)12/h2-3,6H,4-5,8H2,1H3
InChIKeyWTQNHSJSERHJHH-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.41
Rot. Bonds2

About 6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile

6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile (PubChem CID 14339432) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile
PubChem CID14339432
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile
SMILESCS(=O)(=O)CC1(C#N)CCOc2ccc(F)cc21
InChIInChI=1S/C12H12FNO3S/c1-18(15,16)8-12(7-14)4-5-17-11-3-2-9(13)6-10(11)12/h2-3,6H,4-5,8H2,1H3
InChIKeyWTQNHSJSERHJHH-UHFFFAOYSA-N
XLogP1.41
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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6-Fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile
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4-[2-Cyano-1-(2-methoxyphenyl)-2-methylsulfonylethenyl]-3-fluorobenzonitrile
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2-(6-Fluoro-4-methyl-2,3-dihydrochromen-4-yl)propanenitrile
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2-(7-Fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile
CID 129283926
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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile (CID 14339432) is 6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile is CS(=O)(=O)CC1(C#N)CCOc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is WTQNHSJSERHJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-18(15,16)8-12(7-14)4-5-17-11-3-2-9(13)6-10(11)12/h2-3,6H,4-5,8H2,1H3.
What are the key properties of 6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile?
6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 269.30 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 14339432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).