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178408-12-3

178408-12-3 | Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester (9CI)

CAS No: 178408-12-3 Catalog No: AG0025ZW MDL No:

Product Description

Catalog Number:
AG0025ZW
Chemical Name:
Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester (9CI)
CAS Number:
178408-12-3
Molecular Formula:
C15H19NO2S2
Molecular Weight:
309.4469
IUPAC Name:
benzyl N-(4,4-dimethyl-3-oxopentanoyl)carbamodithioate
InChI:
InChI=1S/C15H19NO2S2/c1-15(2,3)12(17)9-13(18)16-14(19)20-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,18,19)
InChI Key:
XMAZPOZDXQGUAZ-UHFFFAOYSA-N
SMILES:
S=C(NC(=O)CC(=O)C(C)(C)C)SCc1ccccc1

Properties

Complexity:
369  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.086g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
309.442g/mol
Monoisotopic Mass:
309.086g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6  

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