(2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate

C18H16O4S2 — CID 59167362

IUPAC(2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1C)SSc1cc(C)c(OC(C)=O)cc1-2
InChIInChI=1S/C18H16O4S2/c1-9-5-17-13(7-15(9)21-11(3)19)14-8-16(22-12(4)20)10(2)6-18(14)24-23-17/h5-8H,1-4H3
InChIKeyYYUGPSHICFJGHQ-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.93
Rot. Bonds2

About (2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate

(2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate (PubChem CID 59167362) has the molecular formula C18H16O4S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate
PubChem CID59167362
Molecular FormulaC18H16O4S2
Molecular Weight360.46 g/mol
Exact Mass360.05
IUPAC Name(2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1C)SSc1cc(C)c(OC(C)=O)cc1-2
InChIInChI=1S/C18H16O4S2/c1-9-5-17-13(7-15(9)21-11(3)19)14-8-16(22-12(4)20)10(2)6-18(14)24-23-17/h5-8H,1-4H3
InChIKeyYYUGPSHICFJGHQ-UHFFFAOYSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate?
The IUPAC name of (2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate (CID 59167362) is (2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate.
What is the SMILES notation for (2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate?
The canonical SMILES for (2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate is CC(=O)Oc1cc2c(cc1C)SSc1cc(C)c(OC(C)=O)cc1-2.
What is the InChIKey of (2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate?
The InChIKey is YYUGPSHICFJGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S2/c1-9-5-17-13(7-15(9)21-11(3)19)14-8-16(22-12(4)20)10(2)6-18(14)24-23-17/h5-8H,1-4H3.
What are the key properties of (2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate?
(2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate has a molecular weight of 360.46 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate is sourced from PubChem (CID 59167362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).