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21101-79-1 | Benzoic acid, 2-(ethylthio)-
CAS No: 21101-79-1 Catalog No: AG002L3Z MDL No:MFCD00094046
Product Description
Catalog Number:
AG002L3Z
Chemical Name:
Benzoic acid, 2-(ethylthio)-
CAS Number:
21101-79-1
Molecular Formula:
C9H10O2S
Molecular Weight:
182.2395
MDL Number:
MFCD00094046
IUPAC Name:
2-ethylsulfanylbenzoic acid
InChI:
InChI=1S/C9H10O2S/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChI Key:
GLGKZKZNXSHACI-UHFFFAOYSA-N
SMILES:
CCSc1ccccc1C(=O)O
Properties
Complexity:
159
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.04g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
182.237g/mol
Monoisotopic Mass:
182.04g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Unlike for human monocytes after LPS activation, release of TNF-α by THP-1 cells is produced by a TACE catalytically different from constitutive TACE. | PloS one 20120101 |
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