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26349-76-8 | Butanoic acid, 2-isothiocyanato-3-methyl-, ethyl ester, (S)- (9CI)
CAS No: 26349-76-8 Catalog No: AG002SU9 MDL No:MFCD09972084
Product Description
Catalog Number:
AG002SU9
Chemical Name:
Butanoic acid, 2-isothiocyanato-3-methyl-, ethyl ester, (S)- (9CI)
CAS Number:
26349-76-8
Molecular Formula:
C8H13NO2S
Molecular Weight:
187.2593
MDL Number:
MFCD09972084
IUPAC Name:
ethyl 2-isothiocyanato-3-methylbutanoate
InChI:
InChI=1S/C8H13NO2S/c1-4-11-8(10)7(6(2)3)9-5-12/h6-7H,4H2,1-3H3
InChI Key:
MWCPMVGNNCNZPM-UHFFFAOYSA-N
SMILES:
CCOC(=O)[C@H](C(C)C)N=C=S
NSC Number:
218420
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.067g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.257g/mol
Monoisotopic Mass:
187.067g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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