[acetyloxy(thiophen-2-yl)methyl] acetate

C9H10O4S — CID 2797620

IUPAC[acetyloxy(thiophen-2-yl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1cccs1
InChIInChI=1S/C9H10O4S/c1-6(10)12-9(13-7(2)11)8-4-3-5-14-8/h3-5,9H,1-2H3
InChIKeyXNPWFMLVWGWHIQ-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.87
Rot. Bonds3

About [acetyloxy(thiophen-2-yl)methyl] acetate

[acetyloxy(thiophen-2-yl)methyl] acetate (PubChem CID 2797620) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is [acetyloxy(thiophen-2-yl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy(thiophen-2-yl)methyl] acetate
PubChem CID2797620
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name[acetyloxy(thiophen-2-yl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1cccs1
InChIInChI=1S/C9H10O4S/c1-6(10)12-9(13-7(2)11)8-4-3-5-14-8/h3-5,9H,1-2H3
InChIKeyXNPWFMLVWGWHIQ-UHFFFAOYSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy(thiophen-2-yl)methyl] acetate?
The IUPAC name of [acetyloxy(thiophen-2-yl)methyl] acetate (CID 2797620) is [acetyloxy(thiophen-2-yl)methyl] acetate.
What is the SMILES notation for [acetyloxy(thiophen-2-yl)methyl] acetate?
The canonical SMILES for [acetyloxy(thiophen-2-yl)methyl] acetate is CC(=O)OC(OC(C)=O)c1cccs1.
What is the InChIKey of [acetyloxy(thiophen-2-yl)methyl] acetate?
The InChIKey is XNPWFMLVWGWHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-6(10)12-9(13-7(2)11)8-4-3-5-14-8/h3-5,9H,1-2H3.
What are the key properties of [acetyloxy(thiophen-2-yl)methyl] acetate?
[acetyloxy(thiophen-2-yl)methyl] acetate has a molecular weight of 214.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(thiophen-2-yl)methyl] acetate is sourced from PubChem (CID 2797620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).