3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid

C14H14O2S2 — CID 54757717

IUPAC3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCc1ccc(CSc2ccsc2C(=O)O)cc1C
InChIInChI=1S/C14H14O2S2/c1-9-3-4-11(7-10(9)2)8-18-12-5-6-17-13(12)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyVYTKZEAKAXUQDL-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.36
Rot. Bonds4

About 3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid

3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 54757717) has the molecular formula C14H14O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID54757717
Molecular FormulaC14H14O2S2
Molecular Weight278.40 g/mol
Exact Mass278.04
IUPAC Name3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCc1ccc(CSc2ccsc2C(=O)O)cc1C
InChIInChI=1S/C14H14O2S2/c1-9-3-4-11(7-10(9)2)8-18-12-5-6-17-13(12)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyVYTKZEAKAXUQDL-UHFFFAOYSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid (CID 54757717) is 3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid is Cc1ccc(CSc2ccsc2C(=O)O)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is VYTKZEAKAXUQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S2/c1-9-3-4-11(7-10(9)2)8-18-12-5-6-17-13(12)14(15)16/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 278.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 54757717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).