S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate

C10H14O4S — CID 145424092

IUPACS-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate
SMILESCC(=O)SCC(C)CC1CC(=O)OC1=O
InChIInChI=1S/C10H14O4S/c1-6(5-15-7(2)11)3-8-4-9(12)14-10(8)13/h6,8H,3-5H2,1-2H3
InChIKeyXUXNOGHAUHWHHI-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.38
Rot. Bonds4

About S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate

S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate (PubChem CID 145424092) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate
PubChem CID145424092
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC NameS-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate
SMILESCC(=O)SCC(C)CC1CC(=O)OC1=O
InChIInChI=1S/C10H14O4S/c1-6(5-15-7(2)11)3-8-4-9(12)14-10(8)13/h6,8H,3-5H2,1-2H3
InChIKeyXUXNOGHAUHWHHI-UHFFFAOYSA-N
XLogP1.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate?
The IUPAC name of S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate (CID 145424092) is S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate.
What is the SMILES notation for S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate?
The canonical SMILES for S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate is CC(=O)SCC(C)CC1CC(=O)OC1=O.
What is the InChIKey of S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate?
The InChIKey is XUXNOGHAUHWHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-6(5-15-7(2)11)3-8-4-9(12)14-10(8)13/h6,8H,3-5H2,1-2H3.
What are the key properties of S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate?
S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate has a molecular weight of 230.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate is sourced from PubChem (CID 145424092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).