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

C12H12FNOS — CID 14339431

IUPAC6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile
SMILESCSCC1(C#N)CCOc2ccc(F)cc21
InChIInChI=1S/C12H12FNOS/c1-16-8-12(7-14)4-5-15-11-3-2-9(13)6-10(11)12/h2-3,6H,4-5,8H2,1H3
InChIKeyKYLNQBMUEBFLTN-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.73
Rot. Bonds2

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

6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile (PubChem CID 14339431) has the molecular formula C12H12FNOS and a molecular weight of 237.30 g/mol. Its IUPAC name is 6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile
PubChem CID14339431
Molecular FormulaC12H12FNOS
Molecular Weight237.30 g/mol
Exact Mass237.06
IUPAC Name6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile
SMILESCSCC1(C#N)CCOc2ccc(F)cc21
InChIInChI=1S/C12H12FNOS/c1-16-8-12(7-14)4-5-15-11-3-2-9(13)6-10(11)12/h2-3,6H,4-5,8H2,1H3
InChIKeyKYLNQBMUEBFLTN-UHFFFAOYSA-N
XLogP2.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Methylphenoxy)ethyl thiocyanate
CID 11790057
3,4-dihydro-2H-1-benzopyran-4-carbonitrile
CID 15633311
Yieldene malononitrile
CID 11528605
(3R)-3-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile
CID 176438907
4-(4-Tert-butylphenoxy)butyl thiocyanate
CID 2232471
4-(2-Tert-butylphenoxy)butyl thiocyanate
CID 2232610
3-(2-Tert-butylphenoxy)propyl thiocyanate
CID 2237970
3-(4-Tert-butylphenoxy)propyl thiocyanate
CID 2304696
2-Fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile
CID 75389426
6-Fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile
CID 14339432
7-fluoro-3,3-dimethyl-2H-1-benzoxepine-5-carbonitrile
CID 11528624
6-Fluoro-3,4-dihydro-2H-1-benzopyran-4-carbonitrile
CID 14339430

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile (CID 14339431) is 6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile is CSCC1(C#N)CCOc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is KYLNQBMUEBFLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNOS/c1-16-8-12(7-14)4-5-15-11-3-2-9(13)6-10(11)12/h2-3,6H,4-5,8H2,1H3.
What are the key properties of 6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile?
6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 237.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 14339431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).