3-benzylsulfanylthiophene-2-carboxylic acid

C12H10O2S2 — CID 14024697

IUPAC3-benzylsulfanylthiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1SCc1ccccc1
InChIInChI=1S/C12H10O2S2/c13-12(14)11-10(6-7-15-11)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)
InChIKeyKASGJWVNJHAGGA-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.74
Rot. Bonds4

About 3-benzylsulfanylthiophene-2-carboxylic acid

3-benzylsulfanylthiophene-2-carboxylic acid (PubChem CID 14024697) has the molecular formula C12H10O2S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-benzylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-benzylsulfanylthiophene-2-carboxylic acid
PubChem CID14024697
Molecular FormulaC12H10O2S2
Molecular Weight250.34 g/mol
Exact Mass250.01
IUPAC Name3-benzylsulfanylthiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1SCc1ccccc1
InChIInChI=1S/C12H10O2S2/c13-12(14)11-10(6-7-15-11)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)
InChIKeyKASGJWVNJHAGGA-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 3-benzylsulfanylthiophene-2-carboxylic acid (CID 14024697) is 3-benzylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-benzylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 3-benzylsulfanylthiophene-2-carboxylic acid is O=C(O)c1sccc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanylthiophene-2-carboxylic acid?
The InChIKey is KASGJWVNJHAGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S2/c13-12(14)11-10(6-7-15-11)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14).
What are the key properties of 3-benzylsulfanylthiophene-2-carboxylic acid?
3-benzylsulfanylthiophene-2-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 14024697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).