Home > Compound List > Compound details
MFCD01567235 molecular structure
click picture or here to close

5-tert-butyl-1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-2-methyl-1H-pyrrole-3-carboxylic acid

ChemBase ID: 73503
Molecular Formular: C14H23NO3S
Molecular Mass: 285.40232
Monoisotopic Mass: 285.1398646
SMILES and InChIs

SMILES:
n1(c(c(cc1C(C)(C)C)C(=O)O)C)CCSCCO
Canonical SMILES:
OCCSCCn1c(C)c(cc1C(C)(C)C)C(=O)O
InChI:
InChI=1S/C14H23NO3S/c1-10-11(13(17)18)9-12(14(2,3)4)15(10)5-7-19-8-6-16/h9,16H,5-8H2,1-4H3,(H,17,18)
InChIKey:
RENKOCMQKBQFEI-UHFFFAOYSA-N

Cite this record

CBID:73503 http://www.chembase.cn/molecule-73503.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-tert-butyl-1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-2-methyl-1H-pyrrole-3-carboxylic acid
IUPAC Traditional name
5-tert-butyl-1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-2-methylpyrrole-3-carboxylic acid
Synonyms
5-tert-Butyl-1-[2-(2-hydroxyethylthio)ethyl]-2-methylpyrrole-3-carboxylic acid
MDL Number
MFCD01567235
PubChem SID
162038422
PubChem CID
2735670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR015992 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -0.9641216  Log P 2.4415894 
Molar Refractivity 80.2842 cm3 Polarizability 30.398054 Å3
Polar Surface Area 62.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.3888342 
H Acceptors H Donor
LogD (pH = 5.5) 0.34334192 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
157-160°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle