4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid

C11H14O4S — CID 71120238

IUPAC4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccsc2)CCC(O)(O)CC1
InChIInChI=1S/C11H14O4S/c12-9(13)10(8-1-6-16-7-8)2-4-11(14,15)5-3-10/h1,6-7,14-15H,2-5H2,(H,12,13)
InChIKeyPMXCQKGNRIHJRD-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.33
Rot. Bonds2

About 4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid

4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid (PubChem CID 71120238) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid
PubChem CID71120238
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccsc2)CCC(O)(O)CC1
InChIInChI=1S/C11H14O4S/c12-9(13)10(8-1-6-16-7-8)2-4-11(14,15)5-3-10/h1,6-7,14-15H,2-5H2,(H,12,13)
InChIKeyPMXCQKGNRIHJRD-UHFFFAOYSA-N
XLogP1.33
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid (CID 71120238) is 4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid is O=C(O)C1(c2ccsc2)CCC(O)(O)CC1.
What is the InChIKey of 4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid?
The InChIKey is PMXCQKGNRIHJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c12-9(13)10(8-1-6-16-7-8)2-4-11(14,15)5-3-10/h1,6-7,14-15H,2-5H2,(H,12,13).
What are the key properties of 4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid?
4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxy-1-thiophen-3-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 71120238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).