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1105195-60-5 | 1-(1,3-Benzodioxol-5-ylmethyl)-1H-imidazole-2-thiol
CAS No: 1105195-60-5 Catalog No: AG01FM2A MDL No:MFCD11986805
Product Description
Catalog Number:
AG01FM2A
Chemical Name:
1-(1,3-Benzodioxol-5-ylmethyl)-1H-imidazole-2-thiol
CAS Number:
1105195-60-5
Molecular Formula:
C11H10N2O2S
Molecular Weight:
234.2743
MDL Number:
MFCD11986805
IUPAC Name:
3-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-2-thione
InChI:
InChI=1S/C11H10N2O2S/c16-11-12-3-4-13(11)6-8-1-2-9-10(5-8)15-7-14-9/h1-5H,6-7H2,(H,12,16)
InChI Key:
IMWXIXGERSIQHM-UHFFFAOYSA-N
SMILES:
Sc1nccn1Cc1ccc2c(c1)OCO2
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.046g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.273g/mol
Monoisotopic Mass:
234.046g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
65.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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