9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine

C21H18O2S2 — CID 59167349

IUPAC9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine
SMILESCOc1cc2c(cc1C)SSc1cc(C)c(Oc3ccccc3)cc1-2
InChIInChI=1S/C21H18O2S2/c1-13-9-20-16(11-18(13)22-3)17-12-19(14(2)10-21(17)25-24-20)23-15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyQAUUAZHBPPRKJY-UHFFFAOYSA-N
MW366.51 g/mol
LogP6.88
Rot. Bonds3

About 9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine

9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine (PubChem CID 59167349) has the molecular formula C21H18O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine.

Molecular Properties

Compound Name9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine
PubChem CID59167349
Molecular FormulaC21H18O2S2
Molecular Weight366.51 g/mol
Exact Mass366.07
IUPAC Name9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine
SMILESCOc1cc2c(cc1C)SSc1cc(C)c(Oc3ccccc3)cc1-2
InChIInChI=1S/C21H18O2S2/c1-13-9-20-16(11-18(13)22-3)17-12-19(14(2)10-21(17)25-24-20)23-15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyQAUUAZHBPPRKJY-UHFFFAOYSA-N
XLogP6.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine?
The IUPAC name of 9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine (CID 59167349) is 9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine.
What is the SMILES notation for 9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine?
The canonical SMILES for 9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine is COc1cc2c(cc1C)SSc1cc(C)c(Oc3ccccc3)cc1-2.
What is the InChIKey of 9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine?
The InChIKey is QAUUAZHBPPRKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S2/c1-13-9-20-16(11-18(13)22-3)17-12-19(14(2)10-21(17)25-24-20)23-15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of 9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine?
9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine has a molecular weight of 366.51 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine is sourced from PubChem (CID 59167349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).