7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine

C13H12OS2 — CID 10857834

IUPAC7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine
SMILESCOc1cccc2c3c(ccc12)SCCS3
InChIInChI=1S/C13H12OS2/c1-14-11-4-2-3-10-9(11)5-6-12-13(10)16-8-7-15-12/h2-6H,7-8H2,1H3
InChIKeyKQDFFAQSJLRYTL-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.05
Rot. Bonds1

About 7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine

7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine (PubChem CID 10857834) has the molecular formula C13H12OS2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine.

Molecular Properties

Compound Name7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine
PubChem CID10857834
Molecular FormulaC13H12OS2
Molecular Weight248.37 g/mol
Exact Mass248.03
IUPAC Name7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine
SMILESCOc1cccc2c3c(ccc12)SCCS3
InChIInChI=1S/C13H12OS2/c1-14-11-4-2-3-10-9(11)5-6-12-13(10)16-8-7-15-12/h2-6H,7-8H2,1H3
InChIKeyKQDFFAQSJLRYTL-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine?
The IUPAC name of 7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine (CID 10857834) is 7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine.
What is the SMILES notation for 7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine?
The canonical SMILES for 7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine is COc1cccc2c3c(ccc12)SCCS3.
What is the InChIKey of 7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine?
The InChIKey is KQDFFAQSJLRYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS2/c1-14-11-4-2-3-10-9(11)5-6-12-13(10)16-8-7-15-12/h2-6H,7-8H2,1H3.
What are the key properties of 7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine?
7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine has a molecular weight of 248.37 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,3-dihydrobenzo[h][1,4]benzodithiine is sourced from PubChem (CID 10857834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).