(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate

C8H12O4S — CID 168897156

IUPAC(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate
SMILESCC(=O)OCC1C(C)=CCS1(=O)=O
InChIInChI=1S/C8H12O4S/c1-6-3-4-13(10,11)8(6)5-12-7(2)9/h3,8H,4-5H2,1-2H3
InChIKeyKZANULKOGBKJML-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.29
Rot. Bonds2

About (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate

(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate (PubChem CID 168897156) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate
PubChem CID168897156
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate
SMILESCC(=O)OCC1C(C)=CCS1(=O)=O
InChIInChI=1S/C8H12O4S/c1-6-3-4-13(10,11)8(6)5-12-7(2)9/h3,8H,4-5H2,1-2H3
InChIKeyKZANULKOGBKJML-UHFFFAOYSA-N
XLogP0.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate?
The IUPAC name of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate (CID 168897156) is (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate.
What is the SMILES notation for (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate?
The canonical SMILES for (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate is CC(=O)OCC1C(C)=CCS1(=O)=O.
What is the InChIKey of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate?
The InChIKey is KZANULKOGBKJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-6-3-4-13(10,11)8(6)5-12-7(2)9/h3,8H,4-5H2,1-2H3.
What are the key properties of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate?
(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate has a molecular weight of 204.25 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl acetate is sourced from PubChem (CID 168897156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).