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CAT: 0926-FS46817Size: 2 gDry Ice: NoHazardous: No

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CAT#:0926-FS46817Size:2 g

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

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CAS Number

67776-06-1

Smiles

CC (=O) NC (C (=O) O) C (C) (C) SN=O

Molecular Formula

C7H12N2O4S

Molecular Weight

220.25 g/mol

Controlled

Chemical Information

S-Nitroso-N-acetylpenicillamine, (+-)

CAS Number	67776-06-1
PubChem CID	5231
IUPAC Name	2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
Molecular Formula	C7H12N2O4S
Molecular Weight	220.25
XLogP	-0.3
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	254

SMILES

CC(=O)NC(C(=O)O)C(C)(C)SN=O

InChI

InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)

InChIKey

ZIIQCSMRQKCOCT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 67776-06-1

CID: 5231

Formula: C7H12N2O4S

MW: 220.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	220.25
XLogP3	-0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	220.05177804
Monoisotopic Mass	220.05177804
Topological Polar Surface Area	121 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	254
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes