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p-Nitrophenylthiol Acetate

CAT: 0572-TRC-N505900-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N505900-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
15119-62-7
Hazard Statement
May be harmful if swallowed.
Purity
>95% (HPLC)
Smiles
CC(=O)Sc1ccc(cc1)[N+](=O)[O-]
Molecular Formula
C8 H7 N O3 S
Molecular Weight
197.21
InChI
InChI=1S/C8H7NO3S/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
Additionnal Information
IUPAC name: S-(4-nitrophenyl) ethanethioate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ethanethioic acid, S-(4-nitrophenyl) ester
CAS Number15119-62-7
PubChem CID27050
IUPAC NameS-(4-nitrophenyl) ethanethioate
Molecular FormulaC8H7NO3S
Molecular Weight197.21
XLogP2
Topological Polar Surface Area88.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity206
SMILES
CC(=O)SC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO3S/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
InChIKey
QCGPFSMQZNLBCA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethanethioic acid, S-(4-nitrophenyl) ester
CAS: 15119-62-7
CID: 27050
Formula: C8H7NO3S
MW: 197.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.21
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass197.01466426
Monoisotopic Mass197.01466426
Topological Polar Surface Area88.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity206
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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