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Home > Other Heterocycles > 115047-49-9
115047-49-9 | Bicyclo[4.1.0]hept-2-ene, 3-[bis(methylthio)methyl]-7,7-dimethyl-, (1R)- (9CI)
CAS No: 115047-49-9 Catalog No: AG000FS4 MDL No:
Product Description
Catalog Number:
AG000FS4
Chemical Name:
Bicyclo[4.1.0]hept-2-ene, 3-[bis(methylthio)methyl]-7,7-dimethyl-, (1R)- (9CI)
CAS Number:
115047-49-9
Molecular Formula:
C12H20S2
Molecular Weight:
228.4172
IUPAC Name:
3-[bis(methylsulfanyl)methyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene
InChI:
InChI=1S/C12H20S2/c1-12(2)9-6-5-8(7-10(9)12)11(13-3)14-4/h7,9-11H,5-6H2,1-4H3
InChI Key:
ZZBFDHOTRQGGCU-UHFFFAOYSA-N
SMILES:
CSC(C1=C[C@@H]2C(CC1)C2(C)C)SC
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.101g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.412g/mol
Monoisotopic Mass:
228.101g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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