3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one

C9H16O2S2 — CID 19378141

IUPAC3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one
SMILESCC(S)C1CC(C(C)(C)S)OC1=O
InChIInChI=1S/C9H16O2S2/c1-5(12)6-4-7(9(2,3)13)11-8(6)10/h5-7,12-13H,4H2,1-3H3
InChIKeyJDRDLBSHXIRBHR-UHFFFAOYSA-N
MW220.36 g/mol
LogP1.94
Rot. Bonds2

About 3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one

3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one (PubChem CID 19378141) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one
PubChem CID19378141
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one
SMILESCC(S)C1CC(C(C)(C)S)OC1=O
InChIInChI=1S/C9H16O2S2/c1-5(12)6-4-7(9(2,3)13)11-8(6)10/h5-7,12-13H,4H2,1-3H3
InChIKeyJDRDLBSHXIRBHR-UHFFFAOYSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one?
The IUPAC name of 3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one (CID 19378141) is 3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one.
What is the SMILES notation for 3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one?
The canonical SMILES for 3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one is CC(S)C1CC(C(C)(C)S)OC1=O.
What is the InChIKey of 3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one?
The InChIKey is JDRDLBSHXIRBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-5(12)6-4-7(9(2,3)13)11-8(6)10/h5-7,12-13H,4H2,1-3H3.
What are the key properties of 3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one?
3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one has a molecular weight of 220.36 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-sulfanylethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one is sourced from PubChem (CID 19378141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).