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942-91-6 | 2-((Phenylcarbonothioyl)thio)acetic acid
CAS No: 942-91-6 Catalog No: AG003U69 MDL No:MFCD00004927
Product Description
Catalog Number:
AG003U69
Chemical Name:
2-((Phenylcarbonothioyl)thio)acetic acid
CAS Number:
942-91-6
Molecular Formula:
C9H8O2S2
Molecular Weight:
212.2886
MDL Number:
MFCD00004927
IUPAC Name:
2-(benzenecarbonothioylsulfanyl)acetic acid
InChI:
InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChI Key:
XBEIANFIOZTEDE-UHFFFAOYSA-N
SMILES:
S=C(c1ccccc1)SCC(=O)O
EC Number:
213-393-0
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.997g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
212.281g/mol
Monoisotopic Mass:
211.997g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
94.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| 2-(Phenyl-carbonothio-ylsulfan-yl)acetic acid. | Acta crystallographica. Section E, Structure reports online 20101001 |
| Substituted hippurates and hippurate analogs as substrates and inhibitors of peptidylglycine alpha-hydroxylating monooxygenase (PHM). | Bioorganic & medicinal chemistry 20081201 |
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