(4-methyldibenzothiophen-3-yl) acetate

C15H12O2S — CID 59573083

IUPAC(4-methyldibenzothiophen-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(sc3ccccc32)c1C
InChIInChI=1S/C15H12O2S/c1-9-13(17-10(2)16)8-7-12-11-5-3-4-6-14(11)18-15(9)12/h3-8H,1-2H3
InChIKeyLOWWLEMUCTYBGR-UHFFFAOYSA-N
MW256.33 g/mol
LogP4.29
Rot. Bonds1

About (4-methyldibenzothiophen-3-yl) acetate

(4-methyldibenzothiophen-3-yl) acetate (PubChem CID 59573083) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is (4-methyldibenzothiophen-3-yl) acetate.

Molecular Properties

Compound Name(4-methyldibenzothiophen-3-yl) acetate
PubChem CID59573083
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name(4-methyldibenzothiophen-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(sc3ccccc32)c1C
InChIInChI=1S/C15H12O2S/c1-9-13(17-10(2)16)8-7-12-11-5-3-4-6-14(11)18-15(9)12/h3-8H,1-2H3
InChIKeyLOWWLEMUCTYBGR-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
3,4-dimethylthioxanthen-9-one
CID 13113961
[2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
CID 118509683
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
(9-oxothioxanthen-3-yl) acetate
CID 147267913
2,3,4-trimethyldibenzothiophene
CID 15818020
(2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate
CID 92644445
(3-fluoro-1-benzothiophen-2-yl) hydrogen carbonate
CID 69364733
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342
ethyl 1-acetyloxydibenzothiophene-3-carboxylate
CID 21192143
tert-butyl N-dibenzothiophen-4-ylcarbamate
CID 10946489
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009

Frequently Asked Questions

What is the IUPAC name of (4-methyldibenzothiophen-3-yl) acetate?
The IUPAC name of (4-methyldibenzothiophen-3-yl) acetate (CID 59573083) is (4-methyldibenzothiophen-3-yl) acetate.
What is the SMILES notation for (4-methyldibenzothiophen-3-yl) acetate?
The canonical SMILES for (4-methyldibenzothiophen-3-yl) acetate is CC(=O)Oc1ccc2c(sc3ccccc32)c1C.
What is the InChIKey of (4-methyldibenzothiophen-3-yl) acetate?
The InChIKey is LOWWLEMUCTYBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c1-9-13(17-10(2)16)8-7-12-11-5-3-4-6-14(11)18-15(9)12/h3-8H,1-2H3.
What are the key properties of (4-methyldibenzothiophen-3-yl) acetate?
(4-methyldibenzothiophen-3-yl) acetate has a molecular weight of 256.33 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyldibenzothiophen-3-yl) acetate is sourced from PubChem (CID 59573083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).