Etomidate Impurity 35

CAT: 1299-RM-E201335-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E201335-04Size:100 mg

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CAS Number

940866-88-6

Synonyms

Methyl (R) -2-mercapto-1- (1-phenylethyl) -1H-imidazole-5-carboxylate

Molecular Formula

C13H14N2O2S

Molecular Weight

262.33

Target Alternative Name

Etomidate

Product Name Synonym

Methyl (R) -2-mercapto-1- (1-phenylethyl) -1H-imidazole-5-carboxylate

Chemical Information

methyl 3-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate

CAS Number	940866-88-6
PubChem CID	12408731
IUPAC Name	methyl 3-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
Molecular Formula	C13H14N2O2S
Molecular Weight	262.33
XLogP	1.9
Topological Polar Surface Area	73.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	18
Formal Charge	0
Complexity	375

SMILES

C[C@H](C1=CC=CC=C1)N2C(=CNC2=S)C(=O)OC

InChI

InChI=1S/C13H14N2O2S/c1-9(10-6-4-3-5-7-10)15-11(12(16)17-2)8-14-13(15)18/h3-9H,1-2H3,(H,14,18)/t9-/m1/s1

InChIKey

NWCPYHVKKGNOBM-SECBINFHSA-N

Chemical Structure

2D Structure

CAS: 940866-88-6

CID: 12408731

Formula: C13H14N2O2S

MW: 262.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	262.33
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	262.07759887
Monoisotopic Mass	262.07759887
Topological Polar Surface Area	73.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	375
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes