6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C13H17NS — CID 82025662

IUPAC6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)(C)C1CCc2c(C#N)csc2C1
InChIInChI=1S/C13H17NS/c1-13(2,3)10-4-5-11-9(7-14)8-15-12(11)6-10/h8,10H,4-6H2,1-3H3
InChIKeyKCLJSRDJLRRJDQ-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.77
Rot. Bonds

About 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 82025662) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID82025662
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)(C)C1CCc2c(C#N)csc2C1
InChIInChI=1S/C13H17NS/c1-13(2,3)10-4-5-11-9(7-14)8-15-12(11)6-10/h8,10H,4-6H2,1-3H3
InChIKeyKCLJSRDJLRRJDQ-UHFFFAOYSA-N
XLogP3.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
CID 82341869
6-tert-butyl-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 91679978
6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3673179
(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126083638
(6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126097170
(6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126224804
(6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126083834
ethyl N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanimidate
CID 3793439
(6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126093644
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
(6S)-6-tert-butyl-2-[(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126214847
(6S)-6-tert-butyl-2-[(2,4,6-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094228

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 82025662) is 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)C1CCc2c(C#N)csc2C1.
What is the InChIKey of 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is KCLJSRDJLRRJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-13(2,3)10-4-5-11-9(7-14)8-15-12(11)6-10/h8,10H,4-6H2,1-3H3.
What are the key properties of 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 219.35 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 82025662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).