3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid

C10H12O4S2 — CID 717366

IUPAC3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid
SMILESCC(C)(C)Sc1cc(C(=O)O)sc1C(=O)O
InChIInChI=1S/C10H12O4S2/c1-10(2,3)16-5-4-6(8(11)12)15-7(5)9(13)14/h4H,1-3H3,(H,11,12)(H,13,14)
InChIKeyAIDPCPCBSDXZQQ-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.04
Rot. Bonds3

About 3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid

3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid (PubChem CID 717366) has the molecular formula C10H12O4S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid
PubChem CID717366
Molecular FormulaC10H12O4S2
Molecular Weight260.34 g/mol
Exact Mass260.02
IUPAC Name3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid
SMILESCC(C)(C)Sc1cc(C(=O)O)sc1C(=O)O
InChIInChI=1S/C10H12O4S2/c1-10(2,3)16-5-4-6(8(11)12)15-7(5)9(13)14/h4H,1-3H3,(H,11,12)(H,13,14)
InChIKeyAIDPCPCBSDXZQQ-UHFFFAOYSA-N
XLogP3.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid?
The IUPAC name of 3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid (CID 717366) is 3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid.
What is the SMILES notation for 3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid?
The canonical SMILES for 3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid is CC(C)(C)Sc1cc(C(=O)O)sc1C(=O)O.
What is the InChIKey of 3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid?
The InChIKey is AIDPCPCBSDXZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S2/c1-10(2,3)16-5-4-6(8(11)12)15-7(5)9(13)14/h4H,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid?
3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanylthiophene-2,5-dicarboxylic acid is sourced from PubChem (CID 717366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).