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206750-29-0 | Butanoic acid, 3-isothiocyanato-, ethyl ester
CAS No: 206750-29-0 Catalog No: AG002IMQ MDL No:MFCD00041107
Product Description
Catalog Number:
AG002IMQ
Chemical Name:
Butanoic acid, 3-isothiocyanato-, ethyl ester
CAS Number:
206750-29-0
Molecular Formula:
C7H11NO2S
Molecular Weight:
173.2327
MDL Number:
MFCD00041107
IUPAC Name:
ethyl 3-isothiocyanatobutanoate
InChI:
InChI=1S/C7H11NO2S/c1-3-10-7(9)4-6(2)8-5-11/h6H,3-4H2,1-2H3
InChI Key:
BJPWLYQGLIRJLZ-UHFFFAOYSA-N
SMILES:
CC(N=C=S)CC(=O)OCC
Properties
Complexity:
175
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:
5
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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