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85109-44-0 | Thiophene, tetrahydro-3-isothiocyanato-, 1,1-dioxide
CAS No: 85109-44-0 Catalog No: AG004RE3 MDL No:MFCD00456661
Product Description
Catalog Number:
AG004RE3
Chemical Name:
Thiophene, tetrahydro-3-isothiocyanato-, 1,1-dioxide
CAS Number:
85109-44-0
Molecular Formula:
C5H7NO2S2
Molecular Weight:
177.2446
MDL Number:
MFCD00456661
IUPAC Name:
3-isothiocyanatothiolane 1,1-dioxide
InChI:
InChI=1S/C5H7NO2S2/c7-10(8)2-1-5(3-10)6-4-9/h5H,1-3H2
InChI Key:
PSOFIRZPDGOPJE-UHFFFAOYSA-N
SMILES:
S=C=NC1CCS(=O)(=O)C1
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.992g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.236g/mol
Monoisotopic Mass:
176.992g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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