4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile

C9H9NOS — CID 83985704

IUPAC4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2c(s1)CCCC2O
InChIInChI=1S/C9H9NOS/c10-5-6-4-7-8(11)2-1-3-9(7)12-6/h4,8,11H,1-3H2
InChIKeyJYSUFYQSHQHLLJ-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.99
Rot. Bonds

About 4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile

4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile (PubChem CID 83985704) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
PubChem CID83985704
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2c(s1)CCCC2O
InChIInChI=1S/C9H9NOS/c10-5-6-4-7-8(11)2-1-3-9(7)12-6/h4,8,11H,1-3H2
InChIKeyJYSUFYQSHQHLLJ-UHFFFAOYSA-N
XLogP1.99
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
CID 83985488
2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 89057608
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonitrile
CID 63024024
(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 92977551
8-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 57278272
2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 83985729
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
CID 82686736
(3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 131140735
4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile
CID 107793188
4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile
CID 82689880
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
CID 82687712
(6S)-2,3,4,6,7,8,9,10-octahydro-1H-cyclohepta[b]naphthalen-6-ol
CID 115483216

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?
The IUPAC name of 4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile (CID 83985704) is 4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile is N#Cc1cc2c(s1)CCCC2O.
What is the InChIKey of 4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?
The InChIKey is JYSUFYQSHQHLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c10-5-6-4-7-8(11)2-1-3-9(7)12-6/h4,8,11H,1-3H2.
What are the key properties of 4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?
4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile has a molecular weight of 179.24 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 83985704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).