6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid

C13H10ClO2S+ — CID 172686874

IUPAC6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid
SMILESO=C(O)[s+]1ccc2c1-c1cccc(Cl)c1CC2
InChIInChI=1S/C13H9ClO2S/c14-11-3-1-2-10-9(11)5-4-8-6-7-17(12(8)10)13(15)16/h1-3,6-7H,4-5H2/p+1
InChIKeyBDRBCENDUXULKU-UHFFFAOYSA-O
MW265.74 g/mol
LogP4.38
Rot. Bonds1

About 6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid

6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid (PubChem CID 172686874) has the molecular formula C13H10ClO2S+ and a molecular weight of 265.74 g/mol. Its IUPAC name is 6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid
PubChem CID172686874
Molecular FormulaC13H10ClO2S+
Molecular Weight265.74 g/mol
Exact Mass265.01
IUPAC Name6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid
SMILESO=C(O)[s+]1ccc2c1-c1cccc(Cl)c1CC2
InChIInChI=1S/C13H9ClO2S/c14-11-3-1-2-10-9(11)5-4-8-6-7-17(12(8)10)13(15)16/h1-3,6-7H,4-5H2/p+1
InChIKeyBDRBCENDUXULKU-UHFFFAOYSA-O
XLogP4.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid?
The IUPAC name of 6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid (CID 172686874) is 6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid.
What is the SMILES notation for 6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid?
The canonical SMILES for 6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid is O=C(O)[s+]1ccc2c1-c1cccc(Cl)c1CC2.
What is the InChIKey of 6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid?
The InChIKey is BDRBCENDUXULKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H9ClO2S/c14-11-3-1-2-10-9(11)5-4-8-6-7-17(12(8)10)13(15)16/h1-3,6-7H,4-5H2/p+1.
What are the key properties of 6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid?
6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid has a molecular weight of 265.74 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,5-dihydrobenzo[g][1]benzothiol-1-ium-1-carboxylic acid is sourced from PubChem (CID 172686874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).