6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid

C7H6O2S — CID 86738768

IUPAC6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1=S
InChIInChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-5H,(H,8,9)
InChIKeyFMJPIFISTOTSFQ-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.18
Rot. Bonds1

About 6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid

6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 86738768) has the molecular formula C7H6O2S and a molecular weight of 154.19 g/mol. Its IUPAC name is 6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid
PubChem CID86738768
Molecular FormulaC7H6O2S
Molecular Weight154.19 g/mol
Exact Mass154.01
IUPAC Name6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1=S
InChIInChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-5H,(H,8,9)
InChIKeyFMJPIFISTOTSFQ-UHFFFAOYSA-N
XLogP1.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid (CID 86738768) is 6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1=S.
What is the InChIKey of 6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FMJPIFISTOTSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-5H,(H,8,9).
What are the key properties of 6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid?
6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 154.19 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidenecyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 86738768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).