6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

C14H11ClO2S — CID 137370289

IUPAC6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCc1ccc2c(c1Cl)CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C14H11ClO2S/c1-7-2-4-10-9(12(7)15)5-3-8-6-11(14(16)17)18-13(8)10/h2,4,6H,3,5H2,1H3,(H,16,17)
InChIKeySCGXLVBNBFZFIJ-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.17
Rot. Bonds1

About 6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 137370289) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is 6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID137370289
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC Name6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCc1ccc2c(c1Cl)CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C14H11ClO2S/c1-7-2-4-10-9(12(7)15)5-3-8-6-11(14(16)17)18-13(8)10/h2,4,6H,3,5H2,1H3,(H,16,17)
InChIKeySCGXLVBNBFZFIJ-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-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 137370289) is 6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is Cc1ccc2c(c1Cl)CCc1cc(C(=O)O)sc1-2.
What is the InChIKey of 6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is SCGXLVBNBFZFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2S/c1-7-2-4-10-9(12(7)15)5-3-8-6-11(14(16)17)18-13(8)10/h2,4,6H,3,5H2,1H3,(H,16,17).
What are the key properties of 6-chloro-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6-chloro-7-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-7-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 137370289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).