O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate

C11H20O2S2 — CID 22071194

IUPACO-[3-(oxan-2-ylsulfanyl)propyl] propanethioate
SMILESCCC(=S)OCCCSC1CCCCO1
InChIInChI=1S/C11H20O2S2/c1-2-10(14)12-8-5-9-15-11-6-3-4-7-13-11/h11H,2-9H2,1H3
InChIKeyCSXZCAUIHVOQHR-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.39
Rot. Bonds6

About O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate

O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate (PubChem CID 22071194) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate.

Molecular Properties

Compound NameO-[3-(oxan-2-ylsulfanyl)propyl] propanethioate
PubChem CID22071194
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC NameO-[3-(oxan-2-ylsulfanyl)propyl] propanethioate
SMILESCCC(=S)OCCCSC1CCCCO1
InChIInChI=1S/C11H20O2S2/c1-2-10(14)12-8-5-9-15-11-6-3-4-7-13-11/h11H,2-9H2,1H3
InChIKeyCSXZCAUIHVOQHR-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate?
The IUPAC name of O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate (CID 22071194) is O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate.
What is the SMILES notation for O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate?
The canonical SMILES for O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate is CCC(=S)OCCCSC1CCCCO1.
What is the InChIKey of O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate?
The InChIKey is CSXZCAUIHVOQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-2-10(14)12-8-5-9-15-11-6-3-4-7-13-11/h11H,2-9H2,1H3.
What are the key properties of O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate?
O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate has a molecular weight of 248.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(oxan-2-ylsulfanyl)propyl] propanethioate is sourced from PubChem (CID 22071194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).