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136954-21-7 | Butanoic acid, 3-mercaptohexyl ester
CAS No: 136954-21-7 Catalog No: AG0012LS MDL No:MFCD08457873
Product Description
Catalog Number:
AG0012LS
Chemical Name:
Butanoic acid, 3-mercaptohexyl ester
CAS Number:
136954-21-7
Molecular Formula:
C10H20O2S
Molecular Weight:
204.3296
MDL Number:
MFCD08457873
IUPAC Name:
3-sulfanylhexyl butanoate
InChI:
InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3
InChI Key:
TZNJKOLXWHXDAF-UHFFFAOYSA-N
SMILES:
CCCC(CCOC(=O)CCC)S
FEMA Number:
3852
Properties
Complexity:
137
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.118g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.328g/mol
Monoisotopic Mass:
204.118g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
27.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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