O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate

C8H12O3S2 — CID 11988847

IUPACO-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate
SMILESCCOC(=S)SC1(C)CCC(=O)O1
InChIInChI=1S/C8H12O3S2/c1-3-10-7(12)13-8(2)5-4-6(9)11-8/h3-5H2,1-2H3
InChIKeyRBNHIBOFHFDYML-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.09
Rot. Bonds2

About O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate

O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate (PubChem CID 11988847) has the molecular formula C8H12O3S2 and a molecular weight of 220.31 g/mol. Its IUPAC name is O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate
PubChem CID11988847
Molecular FormulaC8H12O3S2
Molecular Weight220.31 g/mol
Exact Mass220.02
IUPAC NameO-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate
SMILESCCOC(=S)SC1(C)CCC(=O)O1
InChIInChI=1S/C8H12O3S2/c1-3-10-7(12)13-8(2)5-4-6(9)11-8/h3-5H2,1-2H3
InChIKeyRBNHIBOFHFDYML-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate (CID 11988847) is O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate is CCOC(=S)SC1(C)CCC(=O)O1.
What is the InChIKey of O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate?
The InChIKey is RBNHIBOFHFDYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S2/c1-3-10-7(12)13-8(2)5-4-6(9)11-8/h3-5H2,1-2H3.
What are the key properties of O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate?
O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate has a molecular weight of 220.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate is sourced from PubChem (CID 11988847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).