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114877-91-7 | Butanoic acid, 2-isothiocyanato-3-methyl-, methyl ester, (2S)-
CAS No: 114877-91-7 Catalog No: AG000FDH MDL No:
Product Description
Catalog Number:
AG000FDH
Chemical Name:
Butanoic acid, 2-isothiocyanato-3-methyl-, methyl ester, (2S)-
CAS Number:
114877-91-7
Molecular Formula:
C7H11NO2S
Molecular Weight:
173.2327
IUPAC Name:
methyl 2-isothiocyanato-3-methylbutanoate
InChI:
InChI=1S/C7H11NO2S/c1-5(2)6(8-4-11)7(9)10-3/h5-6H,1-3H3
InChI Key:
MFTMQIVHQZBFTC-UHFFFAOYSA-N
SMILES:
COC(=O)[C@H](C(C)C)N=C=S
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
173.051g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
173.23g/mol
Monoisotopic Mass:
173.051g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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