O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate

C10H18O2S — CID 167102790

IUPACO-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate
SMILESCCC(=S)OCC1COC(C)(C)C1
InChIInChI=1S/C10H18O2S/c1-4-9(13)11-6-8-5-10(2,3)12-7-8/h8H,4-7H2,1-3H3
InChIKeyNLTUDSVEVJKZTN-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.56
Rot. Bonds3

About O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate

O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate (PubChem CID 167102790) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate.

Molecular Properties

Compound NameO-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate
PubChem CID167102790
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC NameO-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate
SMILESCCC(=S)OCC1COC(C)(C)C1
InChIInChI=1S/C10H18O2S/c1-4-9(13)11-6-8-5-10(2,3)12-7-8/h8H,4-7H2,1-3H3
InChIKeyNLTUDSVEVJKZTN-UHFFFAOYSA-N
XLogP2.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate?
The IUPAC name of O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate (CID 167102790) is O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate.
What is the SMILES notation for O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate?
The canonical SMILES for O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate is CCC(=S)OCC1COC(C)(C)C1.
What is the InChIKey of O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate?
The InChIKey is NLTUDSVEVJKZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-4-9(13)11-6-8-5-10(2,3)12-7-8/h8H,4-7H2,1-3H3.
What are the key properties of O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate?
O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate has a molecular weight of 202.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate is sourced from PubChem (CID 167102790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).