2,7-dimethoxythianthrene

C14H12O2S2 — CID 12753285

IUPAC2,7-dimethoxythianthrene
SMILESCOc1ccc2c(c1)Sc1ccc(OC)cc1S2
InChIInChI=1S/C14H12O2S2/c1-15-9-3-5-11-13(7-9)17-12-6-4-10(16-2)8-14(12)18-11/h3-8H,1-2H3
InChIKeyRKJAHJGXEAEWIH-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.32
Rot. Bonds2

About 2,7-dimethoxythianthrene

2,7-dimethoxythianthrene (PubChem CID 12753285) has the molecular formula C14H12O2S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2,7-dimethoxythianthrene.

Molecular Properties

Compound Name2,7-dimethoxythianthrene
PubChem CID12753285
Molecular FormulaC14H12O2S2
Molecular Weight276.38 g/mol
Exact Mass276.03
IUPAC Name2,7-dimethoxythianthrene
SMILESCOc1ccc2c(c1)Sc1ccc(OC)cc1S2
InChIInChI=1S/C14H12O2S2/c1-15-9-3-5-11-13(7-9)17-12-6-4-10(16-2)8-14(12)18-11/h3-8H,1-2H3
InChIKeyRKJAHJGXEAEWIH-UHFFFAOYSA-N
XLogP4.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethoxythianthrene?
The IUPAC name of 2,7-dimethoxythianthrene (CID 12753285) is 2,7-dimethoxythianthrene.
What is the SMILES notation for 2,7-dimethoxythianthrene?
The canonical SMILES for 2,7-dimethoxythianthrene is COc1ccc2c(c1)Sc1ccc(OC)cc1S2.
What is the InChIKey of 2,7-dimethoxythianthrene?
The InChIKey is RKJAHJGXEAEWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S2/c1-15-9-3-5-11-13(7-9)17-12-6-4-10(16-2)8-14(12)18-11/h3-8H,1-2H3.
What are the key properties of 2,7-dimethoxythianthrene?
2,7-dimethoxythianthrene has a molecular weight of 276.38 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethoxythianthrene is sourced from PubChem (CID 12753285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).