S-Phenylmercapturic Acid

CAT: 0024-sc-212823Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-212823Size:25 mg

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CAS Number

4775-80-8

Chemical Information

Phenylmercapturic Acid

S-Phenyl-N-Acetylcysteine is a modified form of acetylcysteine that is a metabolite of benzene and may be found in the urine of smokers.

CAS Number	4775-80-8
PubChem CID	2723735
IUPAC Name	(2R)-2-acetamido-3-phenylsulfanylpropanoic acid
Molecular Formula	C11H13NO3S
Molecular Weight	239.29
XLogP	1.4
Topological Polar Surface Area	91.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	16
Formal Charge	0
Complexity	252

SMILES

CC(=O)N[C@@H](CSC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

InChIKey

CICOZWHZVMOPJS-JTQLQIEISA-N

Chemical Structure

2D Structure

CAS: 4775-80-8

CID: 2723735

Formula: C11H13NO3S

MW: 239.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	239.29
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	239.06161445
Monoisotopic Mass	239.06161445
Topological Polar Surface Area	91.7 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	252
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

Catalog	Name
sc-489722	DL-Phenylmercapturic Acid
sc-478058	(S, S) -Palonosetron Acid
sc-255525	S- (+) -Mandelic acid
sc-212837	(S) - (-) -Verapamilic Acid
sc-212899	(S) -Trifluorolactic Acid
sc-205436A	Piloty's Acid
sc-212846	(S) - (+) -α-Methoxyphenylacetic Acid
sc-229155	S-Benzylthioglycolic acid
sc-205436	Piloty's Acid
sc-255555	(S) - (-) -Methylsuccinic acid

Catalog	Name
FP26985-01	S-Phenylmercapturic acid
A23535-5	S-Phenylmercapturic acid 5mg
HY-130189R-01	S-Phenylmercapturic acid (Standard)
TRC-P335602-10MG	S-Phenylmercapturic Acid-d5
A23535-100	S-Phenylmercapturic acid 100mg
A23535-50	S-Phenylmercapturic acid 50mg
A23535-25	S-Phenylmercapturic acid 25mg
A23535-10	S-Phenylmercapturic acid 10mg
HY-W141770-01	DL-Phenylmercapturic Acid
AR-C08871-01	L-Phenylmercapturic Acid