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874013-18-0 | 3,4-Thiophenediol, tetrahydro-, monoacetate, (3R,4S)-
CAS No: 874013-18-0 Catalog No: AG004GP8 MDL No:
Product Description
Catalog Number:
AG004GP8
Chemical Name:
3,4-Thiophenediol, tetrahydro-, monoacetate, (3R,4S)-
CAS Number:
874013-18-0
Molecular Formula:
C6H12O4S
Molecular Weight:
180.2221
IUPAC Name:
acetic acid;(3R,4S)-thiolane-3,4-diol
InChI:
InChI=1S/C4H8O2S.C2H4O2/c5-3-1-7-2-4(3)6;1-2(3)4/h3-6H,1-2H2;1H3,(H,3,4)/t3-,4+;
InChI Key:
ZTVHHLYTLBFHBW-HKTIBRIUSA-N
SMILES:
O[C@@H]1CSC[C@@H]1O.CC(=O)O
Properties
Complexity:
89.7
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
180.046g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
180.218g/mol
Monoisotopic Mass:
180.046g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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