4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile

C12H6N2O2S — CID 141380406

IUPAC4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(O)cc(O)c(C#N)c1-c1ccsc1
InChIInChI=1S/C12H6N2O2S/c13-4-8-10(15)3-11(16)9(5-14)12(8)7-1-2-17-6-7/h1-3,6,15-16H
InChIKeyHMCMSTBSWBVWFV-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.57
Rot. Bonds1

About 4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile

4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile (PubChem CID 141380406) has the molecular formula C12H6N2O2S and a molecular weight of 242.26 g/mol. Its IUPAC name is 4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile
PubChem CID141380406
Molecular FormulaC12H6N2O2S
Molecular Weight242.26 g/mol
Exact Mass242.01
IUPAC Name4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(O)cc(O)c(C#N)c1-c1ccsc1
InChIInChI=1S/C12H6N2O2S/c13-4-8-10(15)3-11(16)9(5-14)12(8)7-1-2-17-6-7/h1-3,6,15-16H
InChIKeyHMCMSTBSWBVWFV-UHFFFAOYSA-N
XLogP2.57
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(2-hydroxyphenyl)-6-thiophen-3-ylpyridine-3-carbonitrile
CID 135924234
4-thiophen-3-ylthiophene-2-carbonitrile
CID 171537963
4-thiophen-3-ylphenol
CID 4130342
2-amino-5-thiophen-3-ylbenzonitrile
CID 23434182
3-(4-thiophen-3-ylphenyl)thiophene
CID 91665249
2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
CID 178081699
2-amino-5-thiophen-3-ylphenol;hydrochloride
CID 68526795
2,4-dibromo-1-methoxy-5-thiophen-3-ylpyrrole-3-carbonitrile
CID 19419291
2-amino-4-(4-chlorophenyl)-6-thiophen-3-ylpyridine-3-carbonitrile
CID 44817568
5,7-dihydroxy-1-benzothiophene-6-carbonitrile
CID 131091563
1-ethyl-6-methoxy-2-thiophen-3-ylindole-3-carbonitrile
CID 58694271
2-(2-thiophen-3-yl-4-pyridinyl)pyridine-4-carbonitrile
CID 162413729

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile (CID 141380406) is 4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile is N#Cc1c(O)cc(O)c(C#N)c1-c1ccsc1.
What is the InChIKey of 4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile?
The InChIKey is HMCMSTBSWBVWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O2S/c13-4-8-10(15)3-11(16)9(5-14)12(8)7-1-2-17-6-7/h1-3,6,15-16H.
What are the key properties of 4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile?
4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile has a molecular weight of 242.26 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 141380406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).