2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid

C12H16O3S — CID 57149093

IUPAC2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1SCC(C)C
InChIInChI=1S/C12H16O3S/c1-7(2)6-16-11-5-9(12(14)15)10(13)4-8(11)3/h4-5,7,13H,6H2,1-3H3,(H,14,15)
InChIKeyZAYWSZRYBMWHHY-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.15
Rot. Bonds4

About 2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid

2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid (PubChem CID 57149093) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid
PubChem CID57149093
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1SCC(C)C
InChIInChI=1S/C12H16O3S/c1-7(2)6-16-11-5-9(12(14)15)10(13)4-8(11)3/h4-5,7,13H,6H2,1-3H3,(H,14,15)
InChIKeyZAYWSZRYBMWHHY-UHFFFAOYSA-N
XLogP3.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid?
The IUPAC name of 2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid (CID 57149093) is 2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid?
The canonical SMILES for 2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid is Cc1cc(O)c(C(=O)O)cc1SCC(C)C.
What is the InChIKey of 2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid?
The InChIKey is ZAYWSZRYBMWHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-7(2)6-16-11-5-9(12(14)15)10(13)4-8(11)3/h4-5,7,13H,6H2,1-3H3,(H,14,15).
What are the key properties of 2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid?
2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid has a molecular weight of 240.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-5-(2-methylpropylsulfanyl)benzoic acid is sourced from PubChem (CID 57149093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).