2-but-3-ynoxy-6-methylsulfanylbenzoic acid

C12H12O3S — CID 106795166

IUPAC2-but-3-ynoxy-6-methylsulfanylbenzoic acid
SMILESC#CCCOc1cccc(SC)c1C(=O)O
InChIInChI=1S/C12H12O3S/c1-3-4-8-15-9-6-5-7-10(16-2)11(9)12(13)14/h1,5-7H,4,8H2,2H3,(H,13,14)
InChIKeyCJELYVWIJGIMMT-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.51
Rot. Bonds5

About 2-but-3-ynoxy-6-methylsulfanylbenzoic acid

2-but-3-ynoxy-6-methylsulfanylbenzoic acid (PubChem CID 106795166) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-but-3-ynoxy-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-but-3-ynoxy-6-methylsulfanylbenzoic acid
PubChem CID106795166
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name2-but-3-ynoxy-6-methylsulfanylbenzoic acid
SMILESC#CCCOc1cccc(SC)c1C(=O)O
InChIInChI=1S/C12H12O3S/c1-3-4-8-15-9-6-5-7-10(16-2)11(9)12(13)14/h1,5-7H,4,8H2,2H3,(H,13,14)
InChIKeyCJELYVWIJGIMMT-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxy-6-methylsulfanylbenzoic acid?
The IUPAC name of 2-but-3-ynoxy-6-methylsulfanylbenzoic acid (CID 106795166) is 2-but-3-ynoxy-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-but-3-ynoxy-6-methylsulfanylbenzoic acid?
The canonical SMILES for 2-but-3-ynoxy-6-methylsulfanylbenzoic acid is C#CCCOc1cccc(SC)c1C(=O)O.
What is the InChIKey of 2-but-3-ynoxy-6-methylsulfanylbenzoic acid?
The InChIKey is CJELYVWIJGIMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-3-4-8-15-9-6-5-7-10(16-2)11(9)12(13)14/h1,5-7H,4,8H2,2H3,(H,13,14).
What are the key properties of 2-but-3-ynoxy-6-methylsulfanylbenzoic acid?
2-but-3-ynoxy-6-methylsulfanylbenzoic acid has a molecular weight of 236.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxy-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 106795166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).