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88122-73-0 | 1,3-Dithiolane-4-methanol, 2-propyl-, benzoate, trans-
CAS No: 88122-73-0 Catalog No: AG004IGP MDL No:
Product Description
Catalog Number:
AG004IGP
Chemical Name:
1,3-Dithiolane-4-methanol, 2-propyl-, benzoate, trans-
CAS Number:
88122-73-0
Molecular Formula:
C14H20O3S2
Molecular Weight:
300.4368
IUPAC Name:
benzoic acid;[(2R,4R)-2-propyl-1,3-dithiolan-4-yl]methanol
InChI:
InChI=1S/C7H6O2.C7H14OS2/c8-7(9)6-4-2-1-3-5-6;1-2-3-7-9-5-6(4-8)10-7/h1-5H,(H,8,9);6-8H,2-5H2,1H3/t;6-,7-/m.1/s1
InChI Key:
RKTFVNYYWSCKSG-ZTLVEGPFSA-N
SMILES:
OC(=O)c1ccccc1.CCC[C@@H]1SC[C@H](S1)CO
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
300.085g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
300.431g/mol
Monoisotopic Mass:
300.085g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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