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116229-37-9 | 1-Butanol, 2-mercapto-3-methyl- (9CI)
CAS No: 116229-37-9 Catalog No: AG000C0A MDL No:MFCD16038733
Product Description
Catalog Number:
AG000C0A
Chemical Name:
1-Butanol, 2-mercapto-3-methyl- (9CI)
CAS Number:
116229-37-9
Molecular Formula:
C5H12OS
Molecular Weight:
120.2132
MDL Number:
MFCD16038733
IUPAC Name:
3-methyl-2-sulfanylbutan-1-ol
InChI:
InChI=1S/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3
InChI Key:
QBYYSQQYPUMFOX-UHFFFAOYSA-N
SMILES:
OCC(C(C)C)S
Properties
Complexity:
45.3
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
120.061g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
120.21g/mol
Monoisotopic Mass:
120.061g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
21.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Construction and evaluation of self-cloning bottom-fermenting yeast with high SSU1 expression. | Journal of applied microbiology 20101201 |
| Occurrence of polyfunctional thiols in fresh lager beers. | Journal of agricultural and food chemistry 20060712 |
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