2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile

C11H9F2NO2S — CID 116840651

IUPAC2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile
SMILESN#CC(F)(F)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C11H9F2NO2S/c12-11(13,7-14)9-3-4-10-8(6-9)2-1-5-17(10,15)16/h3-4,6H,1-2,5H2
InChIKeyDVIXDEBORZQRIY-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.02
Rot. Bonds1

About 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile

2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile (PubChem CID 116840651) has the molecular formula C11H9F2NO2S and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile.

Molecular Properties

Compound Name2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile
PubChem CID116840651
Molecular FormulaC11H9F2NO2S
Molecular Weight257.26 g/mol
Exact Mass257.03
IUPAC Name2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile
SMILESN#CC(F)(F)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C11H9F2NO2S/c12-11(13,7-14)9-3-4-10-8(6-9)2-1-5-17(10,15)16/h3-4,6H,1-2,5H2
InChIKeyDVIXDEBORZQRIY-UHFFFAOYSA-N
XLogP2.02
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 58095516
6-(1,1-difluoropropyl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 116841318
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide
CID 117043257
3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]propanenitrile
CID 115230703
4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)amino]butanenitrile
CID 115231488
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
CID 116842214
3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylamino]propanenitrile
CID 115230821
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 116932296
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid
CID 115169744
1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine
CID 116932064
2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 116917851
N-(2-cyanophenyl)-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774350

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile?
The IUPAC name of 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile (CID 116840651) is 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile.
What is the SMILES notation for 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile?
The canonical SMILES for 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile is N#CC(F)(F)c1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile?
The InChIKey is DVIXDEBORZQRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2S/c12-11(13,7-14)9-3-4-10-8(6-9)2-1-5-17(10,15)16/h3-4,6H,1-2,5H2.
What are the key properties of 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile?
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile has a molecular weight of 257.26 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2,2-difluoroacetonitrile is sourced from PubChem (CID 116840651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).