(8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate

C18H16O4S — CID 58849633

IUPAC(8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1C)sc1cc(C)c(OC(C)=O)cc12
InChIInChI=1S/C18H16O4S/c1-9-5-17-13(7-15(9)21-11(3)19)14-8-16(22-12(4)20)10(2)6-18(14)23-17/h5-8H,1-4H3
InChIKeyMNANIONGJBAZOO-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.52
Rot. Bonds2

About (8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate

(8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate (PubChem CID 58849633) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is (8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate.

Molecular Properties

Compound Name(8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate
PubChem CID58849633
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name(8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1C)sc1cc(C)c(OC(C)=O)cc12
InChIInChI=1S/C18H16O4S/c1-9-5-17-13(7-15(9)21-11(3)19)14-8-16(22-12(4)20)10(2)6-18(14)23-17/h5-8H,1-4H3
InChIKeyMNANIONGJBAZOO-UHFFFAOYSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate
CID 92644445
[3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate
CID 162820147
[2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
CID 118509683
(5-butanoyl-2-methylphenyl) acetate
CID 143787164
(4-hydroxy-2-methyl-5-phenylphenyl) acetate
CID 10728858
(2-acetyloxy-5-formyl-3-methylphenyl) acetate
CID 57482558
dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
CID 151006426
(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
(2,3-dimethyl-5-sulfanylphenyl) acetate
CID 134356913
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
(2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate
CID 118229923

Frequently Asked Questions

What is the IUPAC name of (8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate?
The IUPAC name of (8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate (CID 58849633) is (8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate.
What is the SMILES notation for (8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate?
The canonical SMILES for (8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate is CC(=O)Oc1cc2c(cc1C)sc1cc(C)c(OC(C)=O)cc12.
What is the InChIKey of (8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate?
The InChIKey is MNANIONGJBAZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-9-5-17-13(7-15(9)21-11(3)19)14-8-16(22-12(4)20)10(2)6-18(14)23-17/h5-8H,1-4H3.
What are the key properties of (8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate?
(8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate has a molecular weight of 328.39 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate is sourced from PubChem (CID 58849633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).