3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one

C8H14O2S2 — CID 19378163

IUPAC3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one
SMILESO=C1OC(CCCS)CC1CS
InChIInChI=1S/C8H14O2S2/c9-8-6(5-12)4-7(10-8)2-1-3-11/h6-7,11-12H,1-5H2
InChIKeyMLYRYNXTOHEMOR-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.56
Rot. Bonds4

About 3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one

3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one (PubChem CID 19378163) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one.

Molecular Properties

Compound Name3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one
PubChem CID19378163
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one
SMILESO=C1OC(CCCS)CC1CS
InChIInChI=1S/C8H14O2S2/c9-8-6(5-12)4-7(10-8)2-1-3-11/h6-7,11-12H,1-5H2
InChIKeyMLYRYNXTOHEMOR-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.56
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-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one?
The IUPAC name of 3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one (CID 19378163) is 3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one.
What is the SMILES notation for 3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one?
The canonical SMILES for 3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one is O=C1OC(CCCS)CC1CS.
What is the InChIKey of 3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one?
The InChIKey is MLYRYNXTOHEMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c9-8-6(5-12)4-7(10-8)2-1-3-11/h6-7,11-12H,1-5H2.
What are the key properties of 3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one?
3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one has a molecular weight of 206.33 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfanylmethyl)-5-(3-sulfanylpropyl)oxolan-2-one is sourced from PubChem (CID 19378163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).