2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid

C13H14O3S — CID 91351753

IUPAC2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid
SMILESCSc1c(C=CC=O)cc(C)c(C(=O)O)c1C
InChIInChI=1S/C13H14O3S/c1-8-7-10(5-4-6-14)12(17-3)9(2)11(8)13(15)16/h4-7H,1-3H3,(H,15,16)
InChIKeyTUEFGUSFQSYGPO-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.94
Rot. Bonds4

About 2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid

2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid (PubChem CID 91351753) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid
PubChem CID91351753
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid
SMILESCSc1c(C=CC=O)cc(C)c(C(=O)O)c1C
InChIInChI=1S/C13H14O3S/c1-8-7-10(5-4-6-14)12(17-3)9(2)11(8)13(15)16/h4-7H,1-3H3,(H,15,16)
InChIKeyTUEFGUSFQSYGPO-UHFFFAOYSA-N
XLogP2.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid?
The IUPAC name of 2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid (CID 91351753) is 2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid.
What is the SMILES notation for 2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid?
The canonical SMILES for 2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid is CSc1c(C=CC=O)cc(C)c(C(=O)O)c1C.
What is the InChIKey of 2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid?
The InChIKey is TUEFGUSFQSYGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-8-7-10(5-4-6-14)12(17-3)9(2)11(8)13(15)16/h4-7H,1-3H3,(H,15,16).
What are the key properties of 2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid?
2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid is sourced from PubChem (CID 91351753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).