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114218-78-9 | Oxepane, 2-methyl-2-[(phenylthio)methyl]-
CAS No: 114218-78-9 Catalog No: AG000ATK MDL No:
Product Description
Catalog Number:
AG000ATK
Chemical Name:
Oxepane, 2-methyl-2-[(phenylthio)methyl]-
CAS Number:
114218-78-9
Molecular Formula:
C14H20OS
Molecular Weight:
236.3730
IUPAC Name:
2-methyl-2-(phenylsulfanylmethyl)oxepane
InChI:
InChI=1S/C14H20OS/c1-14(10-6-3-7-11-15-14)12-16-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChI Key:
KMZABFLKOWXTTH-UHFFFAOYSA-N
SMILES:
CC1(CCCCCO1)CSc1ccccc1
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.123g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.373g/mol
Monoisotopic Mass:
236.123g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
34.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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