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227456-33-9

227456-33-9 | 3-mercapto-2-methyl butanol

CAS No: 227456-33-9 Catalog No: AG0033QN MDL No:

Product Description

Catalog Number:
AG0033QN
Chemical Name:
3-mercapto-2-methyl butanol
CAS Number:
227456-33-9
Molecular Formula:
C5H12OS
Molecular Weight:
120.2132
IUPAC Name:
2-methyl-3-sulfanylbutan-1-ol
InChI:
InChI=1S/C5H12OS/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3
InChI Key:
RFMHFOPFUZZBAD-UHFFFAOYSA-N
SMILES:
CC(C(S)C)CO
FEMA Number:
3993

Properties

Complexity:
47.3  
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:
2  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  

Literature

Title Journal
Aromatic potential of botrytized white wine grapes: identification and quantification of new cysteine-S-conjugate flavor precursors. Analytica chimica acta 20100215
Odorous impact of volatile thiols on the aroma of young botrytized sweet wines: identification and quantification of new sulfanyl alcohols. Journal of agricultural and food chemistry 20070221
Identification of odoriferous sulfanylalkanols in human axilla secretions and their formation through cleavage of cysteine precursors by a C-S lyase isolated from axilla bacteria. Chemistry & biodiversity 20040701

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