O-methyl 2-(oxan-2-yl)butanethioate

C10H18O2S — CID 141336671

IUPACO-methyl 2-(oxan-2-yl)butanethioate
SMILESCCC(C(=S)OC)C1CCCCO1
InChIInChI=1S/C10H18O2S/c1-3-8(10(13)11-2)9-6-4-5-7-12-9/h8-9H,3-7H2,1-2H3
InChIKeyUKFLJYPZLCFXAJ-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.56
Rot. Bonds3

About O-methyl 2-(oxan-2-yl)butanethioate

O-methyl 2-(oxan-2-yl)butanethioate (PubChem CID 141336671) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is O-methyl 2-(oxan-2-yl)butanethioate.

Molecular Properties

Compound NameO-methyl 2-(oxan-2-yl)butanethioate
PubChem CID141336671
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC NameO-methyl 2-(oxan-2-yl)butanethioate
SMILESCCC(C(=S)OC)C1CCCCO1
InChIInChI=1S/C10H18O2S/c1-3-8(10(13)11-2)9-6-4-5-7-12-9/h8-9H,3-7H2,1-2H3
InChIKeyUKFLJYPZLCFXAJ-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-methyl 2-(oxan-2-yl)butanethioate?
The IUPAC name of O-methyl 2-(oxan-2-yl)butanethioate (CID 141336671) is O-methyl 2-(oxan-2-yl)butanethioate.
What is the SMILES notation for O-methyl 2-(oxan-2-yl)butanethioate?
The canonical SMILES for O-methyl 2-(oxan-2-yl)butanethioate is CCC(C(=S)OC)C1CCCCO1.
What is the InChIKey of O-methyl 2-(oxan-2-yl)butanethioate?
The InChIKey is UKFLJYPZLCFXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-8(10(13)11-2)9-6-4-5-7-12-9/h8-9H,3-7H2,1-2H3.
What are the key properties of O-methyl 2-(oxan-2-yl)butanethioate?
O-methyl 2-(oxan-2-yl)butanethioate 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-methyl 2-(oxan-2-yl)butanethioate is sourced from PubChem (CID 141336671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).