methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C14H12O2S — CID 2763430

IUPACmethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C14H12O2S/c1-16-14(15)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3
InChIKeyUYQCQEAAPIETRL-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.30
Rot. Bonds1

About methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 2763430) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID2763430
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Namemethyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C14H12O2S/c1-16-14(15)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3
InChIKeyUYQCQEAAPIETRL-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 2763430) is methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is COC(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is UYQCQEAAPIETRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-16-14(15)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 244.31 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 2763430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).