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85099-04-3 | 1,2-Propanediol,3-(butylthio)-
CAS No: 85099-04-3 Catalog No: AG004XKA MDL No:
Product Description
Catalog Number:
AG004XKA
Chemical Name:
1,2-Propanediol,3-(butylthio)-
CAS Number:
85099-04-3
Molecular Formula:
C7H16O2S
Molecular Weight:
164.2657
IUPAC Name:
3-butylsulfanylpropane-1,2-diol
InChI:
InChI=1S/C7H16O2S/c1-2-3-4-10-6-7(9)5-8/h7-9H,2-6H2,1H3
InChI Key:
GXPOMGCOBZJZAW-UHFFFAOYSA-N
SMILES:
CCCCSCC(CO)O
EC Number:
285-457-6
Properties
Complexity:
68.6
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.087g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
164.263g/mol
Monoisotopic Mass:
164.087g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
65.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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