2,3,4,5-tetramethyl-6-sulfanylbenzoic acid

C11H14O2S — CID 20691401

IUPAC2,3,4,5-tetramethyl-6-sulfanylbenzoic acid
SMILESCc1c(C)c(C)c(C(=O)O)c(S)c1C
InChIInChI=1S/C11H14O2S/c1-5-6(2)8(4)10(14)9(7(5)3)11(12)13/h14H,1-4H3,(H,12,13)
InChIKeyLICHKHMMJRJLGN-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.91
Rot. Bonds1

About 2,3,4,5-tetramethyl-6-sulfanylbenzoic acid

2,3,4,5-tetramethyl-6-sulfanylbenzoic acid (PubChem CID 20691401) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2,3,4,5-tetramethyl-6-sulfanylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetramethyl-6-sulfanylbenzoic acid
PubChem CID20691401
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2,3,4,5-tetramethyl-6-sulfanylbenzoic acid
SMILESCc1c(C)c(C)c(C(=O)O)c(S)c1C
InChIInChI=1S/C11H14O2S/c1-5-6(2)8(4)10(14)9(7(5)3)11(12)13/h14H,1-4H3,(H,12,13)
InChIKeyLICHKHMMJRJLGN-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetramethyl-6-sulfanylbenzoic acid?
The IUPAC name of 2,3,4,5-tetramethyl-6-sulfanylbenzoic acid (CID 20691401) is 2,3,4,5-tetramethyl-6-sulfanylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetramethyl-6-sulfanylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetramethyl-6-sulfanylbenzoic acid is Cc1c(C)c(C)c(C(=O)O)c(S)c1C.
What is the InChIKey of 2,3,4,5-tetramethyl-6-sulfanylbenzoic acid?
The InChIKey is LICHKHMMJRJLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-5-6(2)8(4)10(14)9(7(5)3)11(12)13/h14H,1-4H3,(H,12,13).
What are the key properties of 2,3,4,5-tetramethyl-6-sulfanylbenzoic acid?
2,3,4,5-tetramethyl-6-sulfanylbenzoic acid has a molecular weight of 210.30 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetramethyl-6-sulfanylbenzoic acid is sourced from PubChem (CID 20691401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).