4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile

C10H8N2S — CID 6424413

IUPAC4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile
SMILESN#Cc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C10H8N2S/c11-5-8-7-3-1-2-4-9(7)13-10(8)6-12/h1-4H2
InChIKeyXIQTYGCYGMSBSP-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.37
Rot. Bonds

About 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile

4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile (PubChem CID 6424413) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile
PubChem CID6424413
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile
SMILESN#Cc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C10H8N2S/c11-5-8-7-3-1-2-4-9(7)13-10(8)6-12/h1-4H2
InChIKeyXIQTYGCYGMSBSP-UHFFFAOYSA-N
XLogP2.37
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 601417
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 605976
2-(ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate
CID 14903806
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
2-(2-oxopyrrolidin-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 4287554
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile (CID 6424413) is 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile is N#Cc1sc2c(c1C#N)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile?
The InChIKey is XIQTYGCYGMSBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c11-5-8-7-3-1-2-4-9(7)13-10(8)6-12/h1-4H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile?
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile has a molecular weight of 188.25 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile is sourced from PubChem (CID 6424413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).