2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione

C14H14O2S2 — CID 167045845

IUPAC2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione
SMILESCc1sc2c(=O)c3c(c(=O)c=2sc1C)CCCC3
InChIInChI=1S/C14H14O2S2/c1-7-8(2)18-14-12(16)10-6-4-3-5-9(10)11(15)13(14)17-7/h3-6H2,1-2H3
InChIKeyRDTXJGBMTRPIHP-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.75
Rot. Bonds

About 2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione

2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione (PubChem CID 167045845) has the molecular formula C14H14O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione.

Molecular Properties

Compound Name2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione
PubChem CID167045845
Molecular FormulaC14H14O2S2
Molecular Weight278.40 g/mol
Exact Mass278.04
IUPAC Name2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione
SMILESCc1sc2c(=O)c3c(c(=O)c=2sc1C)CCCC3
InChIInChI=1S/C14H14O2S2/c1-7-8(2)18-14-12(16)10-6-4-3-5-9(10)11(15)13(14)17-7/h3-6H2,1-2H3
InChIKeyRDTXJGBMTRPIHP-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione?
The IUPAC name of 2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione (CID 167045845) is 2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione.
What is the SMILES notation for 2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione?
The canonical SMILES for 2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione is Cc1sc2c(=O)c3c(c(=O)c=2sc1C)CCCC3.
What is the InChIKey of 2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione?
The InChIKey is RDTXJGBMTRPIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S2/c1-7-8(2)18-14-12(16)10-6-4-3-5-9(10)11(15)13(14)17-7/h3-6H2,1-2H3.
What are the key properties of 2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione?
2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione has a molecular weight of 278.40 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione is sourced from PubChem (CID 167045845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).