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99839-16-4 molecular structure
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(dimethyl-1,3-thiazol-2-yl)methanol

ChemBase ID: 280201
Molecular Formular: C6H9NOS
Molecular Mass: 143.20676
Monoisotopic Mass: 143.04048491
SMILES and InChIs

SMILES:
n1c(c(sc1CO)C)C
Canonical SMILES:
OCc1sc(c(n1)C)C
InChI:
InChI=1S/C6H9NOS/c1-4-5(2)9-6(3-8)7-4/h8H,3H2,1-2H3
InChIKey:
NNZZUYMCPDVPQA-UHFFFAOYSA-N

Cite this record

CBID:280201 http://www.chembase.cn/molecule-280201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(dimethyl-1,3-thiazol-2-yl)methanol
IUPAC Traditional name
(dimethyl-1,3-thiazol-2-yl)methanol
Synonyms
(4,5-dimethyl-1,3-thiazol-2-yl)methanol
(4,5-Dimethylthiazol-2-yl)methanol
CAS Number
99839-16-4
MDL Number
MFCD12198452
PubChem SID
180665732
PubChem CID
20402108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20402108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.882705  H Acceptors
H Donor LogD (pH = 5.5) 0.7147463 
LogD (pH = 7.4) 0.7150818  Log P 0.7150863 
Molar Refractivity 37.0571 cm3 Polarizability 14.119569 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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