Home > Compound List > Compound details
143122-18-3 molecular structure
click picture or here to close

(1-methyl-2-sulfanyl-1H-imidazol-5-yl)methanol

ChemBase ID: 41322
Molecular Formular: C5H8N2OS
Molecular Mass: 144.19482
Monoisotopic Mass: 144.03573389
SMILES and InChIs

SMILES:
c1(n(c(cn1)CO)C)S
Canonical SMILES:
Cn1c(CO)cnc1S
InChI:
InChI=1S/C5H8N2OS/c1-7-4(3-8)2-6-5(7)9/h2,8H,3H2,1H3,(H,6,9)
InChIKey:
GXYFRGKYSBWAEO-UHFFFAOYSA-N

Cite this record

CBID:41322 http://www.chembase.cn/molecule-41322.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-methyl-2-sulfanyl-1H-imidazol-5-yl)methanol
IUPAC Traditional name
(3-methyl-2-sulfanylimidazol-4-yl)methanol
Synonyms
(1-methyl-2-sulfanyl-1H-imidazol-5-yl)methanol
(2-mercapto-1-methyl-1H-imidazol-5-yl)methanol
(3-methyl-2-sulfanyl-1H-3lambda~5~-imidazol-4-yl)methanol
(3-Methyl-2-sulfanyl-1H-3lambda~5~-imidazol-4-yl)-methanol
CAS Number
143122-18-3
MDL Number
MFCD00215147
PubChem SID
162046085
PubChem CID
2801430

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8307037  H Acceptors
H Donor LogD (pH = 5.5) -0.09206315 
LogD (pH = 7.4) -0.124034524  Log P 0.0085603995 
Molar Refractivity 38.086 cm3 Polarizability 14.44599 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
212 - 214°C expand Show data source
223 - 226 °C expand Show data source
223-226°C expand Show data source
Hydrophobicity(logP)
-1.378 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
95% expand Show data source
97% expand Show data source
98% 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