2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile

C11H14N2S — CID 601417

IUPAC2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c1CCCCCC2
InChIInChI=1S/C11H14N2S/c12-7-9-8-5-3-1-2-4-6-10(8)14-11(9)13/h1-6,13H2
InChIKeyFFMNIWGELAUZIJ-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.86
Rot. Bonds

About 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile

2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile (PubChem CID 601417) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
PubChem CID601417
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c1CCCCCC2
InChIInChI=1S/C11H14N2S/c12-7-9-8-5-3-1-2-4-6-10(8)14-11(9)13/h1-6,13H2
InChIKeyFFMNIWGELAUZIJ-UHFFFAOYSA-N
XLogP2.86
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 605976
2-amino-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carbonitrile
CID 153377652
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarbonitrile
CID 6424413
2-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 130239743
2-amino-7-(cyclohexylmethyl)-4,5,6,8-tetrahydrothieno[2,3-c]azepine-3-carbonitrile
CID 146279844
2-amino-4-sulfanyl-5,6,7,8-tetrahydrothieno[3,2-b]azepine-3-carbonitrile
CID 169182632
2-amino-6-tert-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 913228
2-(ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508
6-acetyl-2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 42281672
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
4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile
CID 10858964

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?
The IUPAC name of 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile (CID 601417) is 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile is N#Cc1c(N)sc2c1CCCCCC2.
What is the InChIKey of 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?
The InChIKey is FFMNIWGELAUZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c12-7-9-8-5-3-1-2-4-6-10(8)14-11(9)13/h1-6,13H2.
What are the key properties of 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?
2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile has a molecular weight of 206.31 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 601417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).