2-methylsulfanylethyl oxane-4-carboxylate

C9H16O3S — CID 78832546

IUPAC2-methylsulfanylethyl oxane-4-carboxylate
SMILESCSCCOC(=O)C1CCOCC1
InChIInChI=1S/C9H16O3S/c1-13-7-6-12-9(10)8-2-4-11-5-3-8/h8H,2-7H2,1H3
InChIKeyTWAZLLBOWZTXLU-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.32
Rot. Bonds4

About 2-methylsulfanylethyl oxane-4-carboxylate

2-methylsulfanylethyl oxane-4-carboxylate (PubChem CID 78832546) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-methylsulfanylethyl oxane-4-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl oxane-4-carboxylate
PubChem CID78832546
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-methylsulfanylethyl oxane-4-carboxylate
SMILESCSCCOC(=O)C1CCOCC1
InChIInChI=1S/C9H16O3S/c1-13-7-6-12-9(10)8-2-4-11-5-3-8/h8H,2-7H2,1H3
InChIKeyTWAZLLBOWZTXLU-UHFFFAOYSA-N
XLogP1.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl oxane-4-carboxylate?
The IUPAC name of 2-methylsulfanylethyl oxane-4-carboxylate (CID 78832546) is 2-methylsulfanylethyl oxane-4-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl oxane-4-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl oxane-4-carboxylate is CSCCOC(=O)C1CCOCC1.
What is the InChIKey of 2-methylsulfanylethyl oxane-4-carboxylate?
The InChIKey is TWAZLLBOWZTXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-13-7-6-12-9(10)8-2-4-11-5-3-8/h8H,2-7H2,1H3.
What are the key properties of 2-methylsulfanylethyl oxane-4-carboxylate?
2-methylsulfanylethyl oxane-4-carboxylate has a molecular weight of 204.29 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl oxane-4-carboxylate is sourced from PubChem (CID 78832546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).