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201224-92-2 | Butane, 2-isothiocyanato-3-methyl-
CAS No: 201224-92-2 Catalog No: AG002DAG MDL No:MFCD00060388
Product Description
Catalog Number:
AG002DAG
Chemical Name:
Butane, 2-isothiocyanato-3-methyl-
CAS Number:
201224-92-2
Molecular Formula:
C6H11NS
Molecular Weight:
129.2232
MDL Number:
MFCD00060388
IUPAC Name:
2-isothiocyanato-3-methylbutane
InChI:
InChI=1S/C6H11NS/c1-5(2)6(3)7-4-8/h5-6H,1-3H3
InChI Key:
YAVRRVJBEIYPRH-UHFFFAOYSA-N
SMILES:
CC(C(C)C)N=C=S
Properties
Complexity:
103
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
129.061g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
129.221g/mol
Monoisotopic Mass:
129.061g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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