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113769-02-1 | 1,4-Benzoxathiin-2-methanol, 6-(1,1-dimethylethyl)-2,3-dihydro-
CAS No: 113769-02-1 Catalog No: AG0009LT MDL No:
Product Description
Catalog Number:
AG0009LT
Chemical Name:
1,4-Benzoxathiin-2-methanol, 6-(1,1-dimethylethyl)-2,3-dihydro-
CAS Number:
113769-02-1
Molecular Formula:
C13H18O2S
Molecular Weight:
238.3458
IUPAC Name:
(6-tert-butyl-2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
InChI:
InChI=1S/C13H18O2S/c1-13(2,3)9-4-5-11-12(6-9)16-8-10(7-14)15-11/h4-6,10,14H,7-8H2,1-3H3
InChI Key:
KMHKHMBLAOUIJG-UHFFFAOYSA-N
SMILES:
OCC1CSc2c(O1)ccc(c2)C(C)(C)C
Properties
Complexity:
237
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.103g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
238.345g/mol
Monoisotopic Mass:
238.103g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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