Home > Compound List > Compound details
20600-61-7 molecular structure
click picture or here to close

2-(butylsulfanyl)acetic acid

ChemBase ID: 255451
Molecular Formular: C6H12O2S
Molecular Mass: 148.22328
Monoisotopic Mass: 148.05580062
SMILES and InChIs

SMILES:
C(=O)(O)CSCCCC
Canonical SMILES:
CCCCSCC(=O)O
InChI:
InChI=1S/C6H12O2S/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKey:
ILLCGAJCYFLVSV-UHFFFAOYSA-N

Cite this record

CBID:255451 http://www.chembase.cn/molecule-255451.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(butylsulfanyl)acetic acid
IUPAC Traditional name
(butylsulfanyl)acetic acid
Synonyms
(butylthio)acetic acid
CAS Number
20600-61-7
MDL Number
MFCD06208056
PubChem SID
164311361
PubChem CID
88607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-31901 external link Add to cart Please log in.
Data Source Data ID
PubChem 88607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7061205  H Acceptors
H Donor LogD (pH = 5.5) 0.75253356 
LogD (pH = 7.4) -1.0252154  Log P 1.61035 
Molar Refractivity 39.0467 cm3 Polarizability 15.375477 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.793 expand Show data source
Purity
95% 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