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

C9H14O4S — CID 168897152

IUPAC(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl propanoate
SMILESCCC(=O)OCC1C(C)=CCS1(=O)=O
InChIInChI=1S/C9H14O4S/c1-3-9(10)13-6-8-7(2)4-5-14(8,11)12/h4,8H,3,5-6H2,1-2H3
InChIKeyIJHJIDSSVZVGQD-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.68
Rot. Bonds3

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

(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl propanoate (PubChem CID 168897152) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl propanoate.

Molecular Properties

Compound Name(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl propanoate
PubChem CID168897152
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl propanoate
SMILESCCC(=O)OCC1C(C)=CCS1(=O)=O
InChIInChI=1S/C9H14O4S/c1-3-9(10)13-6-8-7(2)4-5-14(8,11)12/h4,8H,3,5-6H2,1-2H3
InChIKeyIJHJIDSSVZVGQD-UHFFFAOYSA-N
XLogP0.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.68
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 propanoate?
The IUPAC name of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl propanoate (CID 168897152) is (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl propanoate.
What is the SMILES notation for (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl propanoate?
The canonical SMILES for (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl propanoate is CCC(=O)OCC1C(C)=CCS1(=O)=O.
What is the InChIKey of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl propanoate?
The InChIKey is IJHJIDSSVZVGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-3-9(10)13-6-8-7(2)4-5-14(8,11)12/h4,8H,3,5-6H2,1-2H3.
What are the key properties of (3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl propanoate?
(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)methyl propanoate has a molecular weight of 218.27 g/mol, XLogP of 0.68, 3 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 propanoate is sourced from PubChem (CID 168897152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).