6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

C14H11ClO2S — CID 127025770

IUPAC6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCc1cc(Cl)c2c(c1)-c1sc(C(=O)O)cc1CC2
InChIInChI=1S/C14H11ClO2S/c1-7-4-10-9(11(15)5-7)3-2-8-6-12(14(16)17)18-13(8)10/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyCLBIWTVNSHLFDF-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.17
Rot. Bonds1

About 6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 127025770) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is 6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID127025770
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC Name6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCc1cc(Cl)c2c(c1)-c1sc(C(=O)O)cc1CC2
InChIInChI=1S/C14H11ClO2S/c1-7-4-10-9(11(15)5-7)3-2-8-6-12(14(16)17)18-13(8)10/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyCLBIWTVNSHLFDF-UHFFFAOYSA-N
XLogP4.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 127025770) is 6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is Cc1cc(Cl)c2c(c1)-c1sc(C(=O)O)cc1CC2.
What is the InChIKey of 6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is CLBIWTVNSHLFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2S/c1-7-4-10-9(11(15)5-7)3-2-8-6-12(14(16)17)18-13(8)10/h4-6H,2-3H2,1H3,(H,16,17).
What are the key properties of 6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 278.76 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 127025770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).