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89534-38-3 | 1,3-Butanedithiol,1-acetate
CAS No: 89534-38-3 Catalog No: AG003Z0Z MDL No:MFCD08741459
Product Description
Catalog Number:
AG003Z0Z
Chemical Name:
1,3-Butanedithiol,1-acetate
CAS Number:
89534-38-3
Molecular Formula:
C6H12O2S
Molecular Weight:
148.2233
MDL Number:
MFCD08741459
IUPAC Name:
3-sulfanylbutyl acetate
InChI:
InChI=1S/C6H12O2S/c1-5(9)3-4-8-6(2)7/h5,9H,3-4H2,1-2H3
InChI Key:
GMXSGLCDVHHWIB-UHFFFAOYSA-N
SMILES:
CC(CCOC(=O)C)S
EC Number:
618-280-3
FEMA Number:
4325
Properties
Complexity:
93.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
148.056g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
148.22g/mol
Monoisotopic Mass:
148.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
27.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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