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

C20H16OS2 — CID 59167440

IUPAC3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine
SMILESCc1ccc2c(c1)SSc1cc(C)c(Oc3ccccc3)cc1-2
InChIInChI=1S/C20H16OS2/c1-13-8-9-16-17-12-18(21-15-6-4-3-5-7-15)14(2)11-20(17)23-22-19(16)10-13/h3-12H,1-2H3
InChIKeyURIKDDYBFANDIR-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.88
Rot. Bonds2

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

3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine (PubChem CID 59167440) has the molecular formula C20H16OS2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine.

Molecular Properties

Compound Name3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine
PubChem CID59167440
Molecular FormulaC20H16OS2
Molecular Weight336.48 g/mol
Exact Mass336.06
IUPAC Name3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine
SMILESCc1ccc2c(c1)SSc1cc(C)c(Oc3ccccc3)cc1-2
InChIInChI=1S/C20H16OS2/c1-13-8-9-16-17-12-18(21-15-6-4-3-5-7-15)14(2)11-20(17)23-22-19(16)10-13/h3-12H,1-2H3
InChIKeyURIKDDYBFANDIR-UHFFFAOYSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine?
The IUPAC name of 3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine (CID 59167440) is 3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine.
What is the SMILES notation for 3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine?
The canonical SMILES for 3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine is Cc1ccc2c(c1)SSc1cc(C)c(Oc3ccccc3)cc1-2.
What is the InChIKey of 3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine?
The InChIKey is URIKDDYBFANDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16OS2/c1-13-8-9-16-17-12-18(21-15-6-4-3-5-7-15)14(2)11-20(17)23-22-19(16)10-13/h3-12H,1-2H3.
What are the key properties of 3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine?
3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine has a molecular weight of 336.48 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine is sourced from PubChem (CID 59167440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).