2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid

C15H14O3S2 — CID 2821274

IUPAC2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid
SMILESCc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1
InChIInChI=1S/C15H14O3S2/c1-10-2-4-11(5-3-10)19-9-13(16)14-7-6-12(20-14)8-15(17)18/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyZMVCRIFYVTXPMQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.66
Rot. Bonds6

About 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid

2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid (PubChem CID 2821274) has the molecular formula C15H14O3S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid
PubChem CID2821274
Molecular FormulaC15H14O3S2
Molecular Weight306.41 g/mol
Exact Mass306.04
IUPAC Name2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid
SMILESCc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1
InChIInChI=1S/C15H14O3S2/c1-10-2-4-11(5-3-10)19-9-13(16)14-7-6-12(20-14)8-15(17)18/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyZMVCRIFYVTXPMQ-UHFFFAOYSA-N
XLogP3.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid (CID 2821274) is 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid is Cc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid?
The InChIKey is ZMVCRIFYVTXPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S2/c1-10-2-4-11(5-3-10)19-9-13(16)14-7-6-12(20-14)8-15(17)18/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid?
2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid has a molecular weight of 306.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-methylphenyl)sulfanylacetyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 2821274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).