6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile

C8H7NO2S2 — CID 114754476

IUPAC6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile
SMILESN#Cc1csc2c1CCS(=O)(=O)C2
InChIInChI=1S/C8H7NO2S2/c9-3-6-4-12-8-5-13(10,11)2-1-7(6)8/h4H,1-2,5H2
InChIKeyIHMCIGRYFBHPOX-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.09
Rot. Bonds

About 6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile

6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile (PubChem CID 114754476) has the molecular formula C8H7NO2S2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile.

Molecular Properties

Compound Name6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile
PubChem CID114754476
Molecular FormulaC8H7NO2S2
Molecular Weight213.28 g/mol
Exact Mass212.99
IUPAC Name6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile
SMILESN#Cc1csc2c1CCS(=O)(=O)C2
InChIInChI=1S/C8H7NO2S2/c9-3-6-4-12-8-5-13(10,11)2-1-7(6)8/h4H,1-2,5H2
InChIKeyIHMCIGRYFBHPOX-UHFFFAOYSA-N
XLogP1.09
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile?
The IUPAC name of 6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile (CID 114754476) is 6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile.
What is the SMILES notation for 6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile?
The canonical SMILES for 6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile is N#Cc1csc2c1CCS(=O)(=O)C2.
What is the InChIKey of 6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile?
The InChIKey is IHMCIGRYFBHPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S2/c9-3-6-4-12-8-5-13(10,11)2-1-7(6)8/h4H,1-2,5H2.
What are the key properties of 6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile?
6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile has a molecular weight of 213.28 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonitrile is sourced from PubChem (CID 114754476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).