1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile

C5H5NO2S — CID 14737889

IUPAC1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile
SMILESN#CC1=CCS(=O)(=O)C1
InChIInChI=1S/C5H5NO2S/c6-3-5-1-2-9(7,8)4-5/h1H,2,4H2
InChIKeySNWCSTMLXJTGPT-UHFFFAOYSA-N
MW143.17 g/mol
LogP-0.14
Rot. Bonds

About 1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile

1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile (PubChem CID 14737889) has the molecular formula C5H5NO2S and a molecular weight of 143.17 g/mol. Its IUPAC name is 1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile.

Molecular Properties

Compound Name1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile
PubChem CID14737889
Molecular FormulaC5H5NO2S
Molecular Weight143.17 g/mol
Exact Mass143.00
IUPAC Name1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile
SMILESN#CC1=CCS(=O)(=O)C1
InChIInChI=1S/C5H5NO2S/c6-3-5-1-2-9(7,8)4-5/h1H,2,4H2
InChIKeySNWCSTMLXJTGPT-UHFFFAOYSA-N
XLogP-0.14
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-2H-1lambda6-thiete-3-carbonitrile
CID 165654705
2-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)acetonitrile
CID 22946718
(1,1-Dioxido-2,5-dihydrothiophen-3-yl)methyl thiocyanate
CID 1830733
(2E)-2-(1,1-dioxothiolan-3-ylidene)acetonitrile
CID 63166083
2-(1,1-Dioxothiolan-3-ylidene)acetonitrile
CID 76986852
3-(2-Methylprop-2-enylsulfonyl)propanenitrile
CID 82181587

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile?
The IUPAC name of 1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile (CID 14737889) is 1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile.
What is the SMILES notation for 1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile?
The canonical SMILES for 1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile is N#CC1=CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile?
The InChIKey is SNWCSTMLXJTGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S/c6-3-5-1-2-9(7,8)4-5/h1H,2,4H2.
What are the key properties of 1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile?
1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile has a molecular weight of 143.17 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile is sourced from PubChem (CID 14737889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).