3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid

C12H8Cl2O2S2 — CID 63639502

IUPAC3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H8Cl2O2S2/c13-8-1-2-9(14)10(5-8)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyNVXPKLAHFKJXQB-UHFFFAOYSA-N
MW319.23 g/mol
LogP5.05
Rot. Bonds4

About 3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid

3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 63639502) has the molecular formula C12H8Cl2O2S2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID63639502
Molecular FormulaC12H8Cl2O2S2
Molecular Weight319.23 g/mol
Exact Mass317.93
IUPAC Name3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H8Cl2O2S2/c13-8-1-2-9(14)10(5-8)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyNVXPKLAHFKJXQB-UHFFFAOYSA-N
XLogP5.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.23
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 63639502) is 3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CSc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is NVXPKLAHFKJXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O2S2/c13-8-1-2-9(14)10(5-8)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid?
3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 319.23 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).