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126231-22-9 molecular structure
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5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

ChemBase ID: 25773
Molecular Formular: C13H18O2S
Molecular Mass: 238.34582
Monoisotopic Mass: 238.10275082
SMILES and InChIs

SMILES:
c1(sc2c(c1)CC(C(C)(C)C)CC2)C(=O)O
Canonical SMILES:
OC(=O)c1sc2c(c1)CC(CC2)C(C)(C)C
InChI:
InChI=1S/C13H18O2S/c1-13(2,3)9-4-5-10-8(6-9)7-11(16-10)12(14)15/h7,9H,4-6H2,1-3H3,(H,14,15)
InChIKey:
VDSYCTWGBTXSEX-UHFFFAOYSA-N

Cite this record

CBID:25773 http://www.chembase.cn/molecule-25773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
IUPAC Traditional name
5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
Synonyms
5-tert-Butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CAS Number
126231-22-9
MDL Number
MFCD03944846
PubChem SID
160989080
PubChem CID
3810089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3810089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3694127  H Acceptors
H Donor LogD (pH = 5.5) 2.3302643 
LogD (pH = 7.4) 1.0366119  Log P 4.4470577 
Molar Refractivity 65.7977 cm3 Polarizability 25.176926 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
169 - 171°C expand Show data source
Hydrophobicity(logP)
5.067 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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