2-(Isopropylsulfanyl)benzoic acid - CAS 41394-95-0
Catalog: |
BB060543 |
Product Name: |
2-(Isopropylsulfanyl)benzoic acid |
CAS: |
41394-95-0 |
Synonyms: |
2-(isopropylthio)benzoic acid; 2-(Isopropylsulfanyl)benzoic acid; 2-propan-2-ylsulfanylbenzoic Acid; 2-(propan-2-ylsulfanyl)benzoic acid; Benzoic acid, 2-[(1-methylethyl)thio]-; 2-isopropylsulfanylbenzoic acid; 2-(Isopropylsulfanyl)benzoicacid |
IUPAC Name: | 2-propan-2-ylsulfanylbenzoic acid |
Description: | 2-(Isopropylsulfanyl)benzoic acid |
Molecular Weight: | 196.27 |
Molecular Formula: | C10H12O2S |
Canonical SMILES: | CC(C)SC1=CC=CC=C1C(=O)O |
InChI: | InChI=1S/C10H12O2S/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H,11,12) |
InChI Key: | CHFNTLOTIFQVGQ-UHFFFAOYSA-N |
Complexity: | 180 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.05580079 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 196.05580079 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 62.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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