Etomidate Impurity 42

CAT: 1299-RM-E201342-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E201342-01Size:10 mg

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CAS Number

2105575-06-0

Synonyms

3- (1-phenylethyl) -2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

Molecular Formula

C12H12N2O2S

Molecular Weight

248.3

Target Alternative Name

Etomidate

Product Name Synonym

3- (1-phenylethyl) -2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

Chemical Information

3-(1-phenylethyl)-2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

CAS Number	2105575-06-0
PubChem CID	133686524
IUPAC Name	3-(1-phenylethyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid
Molecular Formula	C12H12N2O2S
Molecular Weight	248.30
XLogP	1.6
Topological Polar Surface Area	84.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	362

SMILES

CC(C1=CC=CC=C1)N2C(=CNC2=S)C(=O)O

InChI

InChI=1S/C12H12N2O2S/c1-8(9-5-3-2-4-6-9)14-10(11(15)16)7-13-12(14)17/h2-8H,1H3,(H,13,17)(H,15,16)

InChIKey

KCWRAMZXSYCRAC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2105575-06-0

CID: 133686524

Formula: C12H12N2O2S

MW: 248.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	248.30
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	248.06194880
Monoisotopic Mass	248.06194880
Topological Polar Surface Area	84.7 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	362
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