PDdEC-NB

CAT: 0926-GDD31890-03Size: 2 gDry Ice: NoHazardous: No

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CAT#:0926-GDD31890-03Size:2 g

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1956318-90-3

MDL Number

MFCD28556917

Smiles

CC (C) (COC (=O) OC1=CC=C (C=C1) [N+] (=O) [O-]) SSC2=CC=CC=N2

Molecular Formula

C16H16N2O5S2

Molecular Weight

380.4 g/mol

Controlled

Chemical Information

PDdEC-NB

CAS Number	1956318-90-3
PubChem CID	118938618
IUPAC Name	[2-methyl-2-(pyridin-2-yldisulfanyl)propyl] (4-nitrophenyl) carbonate
Molecular Formula	C16H16N2O5S2
Molecular Weight	380.4
XLogP	4
Topological Polar Surface Area	145
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	25
Formal Charge	0
Complexity	450

SMILES

CC(C)(COC(=O)OC1=CC=C(C=C1)[N+](=O)[O-])SSC2=CC=CC=N2

InChI

InChI=1S/C16H16N2O5S2/c1-16(2,25-24-14-5-3-4-10-17-14)11-22-15(19)23-13-8-6-12(7-9-13)18(20)21/h3-10H,11H2,1-2H3

InChIKey

WQCUUTNIMCNOHP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1956318-90-3

CID: 118938618

Formula: C16H16N2O5S2

MW: 380.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	380.4
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	380.05006396
Monoisotopic Mass	380.05006396
Topological Polar Surface Area	145 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	450
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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