4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid

C10H12O3S2 — CID 79150369

IUPAC4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SC2CCOCC2)cs1
InChIInChI=1S/C10H12O3S2/c11-10(12)9-5-8(6-14-9)15-7-1-3-13-4-2-7/h5-7H,1-4H2,(H,11,12)
InChIKeyAXBOYZLTWYSOJC-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.72
Rot. Bonds3

About 4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid

4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid (PubChem CID 79150369) has the molecular formula C10H12O3S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid
PubChem CID79150369
Molecular FormulaC10H12O3S2
Molecular Weight244.34 g/mol
Exact Mass244.02
IUPAC Name4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SC2CCOCC2)cs1
InChIInChI=1S/C10H12O3S2/c11-10(12)9-5-8(6-14-9)15-7-1-3-13-4-2-7/h5-7H,1-4H2,(H,11,12)
InChIKeyAXBOYZLTWYSOJC-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid (CID 79150369) is 4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid is O=C(O)c1cc(SC2CCOCC2)cs1.
What is the InChIKey of 4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid?
The InChIKey is AXBOYZLTWYSOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S2/c11-10(12)9-5-8(6-14-9)15-7-1-3-13-4-2-7/h5-7H,1-4H2,(H,11,12).
What are the key properties of 4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid?
4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid has a molecular weight of 244.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylsulfanyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 79150369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).