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20461-89-6 | 1,3-Dithiane-2-carboxylicacid
CAS No: 20461-89-6 Catalog No: AG0029LZ MDL No:MFCD07368267
Product Description
Catalog Number:
AG0029LZ
Chemical Name:
1,3-Dithiane-2-carboxylicacid
CAS Number:
20461-89-6
Molecular Formula:
C5H8O2S2
Molecular Weight:
164.2458
MDL Number:
MFCD07368267
IUPAC Name:
1,3-dithiane-2-carboxylic acid
InChI:
InChI=1S/C5H8O2S2/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7)
InChI Key:
BZBYEAWKJNCPLB-UHFFFAOYSA-N
SMILES:
OC(=O)C1SCCCS1
NSC Number:
193341
Properties
Complexity:
110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
163.997g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
164.237g/mol
Monoisotopic Mass:
163.997g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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