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114976-52-2 | Propanoic acid, 3-[(2,3-dihydro-1-benzothiepin-5-yl)thio]-2-methyl-
CAS No: 114976-52-2 Catalog No: AG000FIJ MDL No:
Product Description
Catalog Number:
AG000FIJ
Chemical Name:
Propanoic acid, 3-[(2,3-dihydro-1-benzothiepin-5-yl)thio]-2-methyl-
CAS Number:
114976-52-2
Molecular Formula:
C14H16O2S2
Molecular Weight:
280.4056
IUPAC Name:
3-(2,3-dihydro-1-benzothiepin-5-ylsulfanyl)-2-methylpropanoic acid
InChI:
InChI=1S/C14H16O2S2/c1-10(14(15)16)9-18-13-7-4-8-17-12-6-3-2-5-11(12)13/h2-3,5-7,10H,4,8-9H2,1H3,(H,15,16)
InChI Key:
AYFZVDSOJZHQJN-UHFFFAOYSA-N
SMILES:
OC(=O)C(CSC1=CCCSc2c1cccc2)C
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.059g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
280.4g/mol
Monoisotopic Mass:
280.059g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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