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100972-06-3 | 2H-Thiopyran-4-carboxylic acid, tetrahydro-4-phenyl-, ethyl ester
CAS No: 100972-06-3 Catalog No: AG0003C2 MDL No:
Product Description
Catalog Number:
AG0003C2
Chemical Name:
2H-Thiopyran-4-carboxylic acid, tetrahydro-4-phenyl-, ethyl ester
CAS Number:
100972-06-3
Molecular Formula:
C14H18O2S
Molecular Weight:
250.3565
IUPAC Name:
ethyl 4-phenylthiane-4-carboxylate
InChI:
InChI=1S/C14H18O2S/c1-2-16-13(15)14(8-10-17-11-9-14)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChI Key:
PAMBGJVYEZPBFJ-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1(CCSCC1)c1ccccc1
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.103g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.356g/mol
Monoisotopic Mass:
250.103g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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