3-[(4-methylphenyl)sulfanyloxymethyl]oxolane

C12H16O2S — CID 139316032

IUPAC3-[(4-methylphenyl)sulfanyloxymethyl]oxolane
SMILESCc1ccc(SOCC2CCOC2)cc1
InChIInChI=1S/C12H16O2S/c1-10-2-4-12(5-3-10)15-14-9-11-6-7-13-8-11/h2-5,11H,6-9H2,1H3
InChIKeySRUCPZQFXRGCKP-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.06
Rot. Bonds4

About 3-[(4-methylphenyl)sulfanyloxymethyl]oxolane

3-[(4-methylphenyl)sulfanyloxymethyl]oxolane (PubChem CID 139316032) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanyloxymethyl]oxolane.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanyloxymethyl]oxolane
PubChem CID139316032
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name3-[(4-methylphenyl)sulfanyloxymethyl]oxolane
SMILESCc1ccc(SOCC2CCOC2)cc1
InChIInChI=1S/C12H16O2S/c1-10-2-4-12(5-3-10)15-14-9-11-6-7-13-8-11/h2-5,11H,6-9H2,1H3
InChIKeySRUCPZQFXRGCKP-UHFFFAOYSA-N
XLogP3.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfanyloxymethyl]oxolane?
The IUPAC name of 3-[(4-methylphenyl)sulfanyloxymethyl]oxolane (CID 139316032) is 3-[(4-methylphenyl)sulfanyloxymethyl]oxolane.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanyloxymethyl]oxolane?
The canonical SMILES for 3-[(4-methylphenyl)sulfanyloxymethyl]oxolane is Cc1ccc(SOCC2CCOC2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfanyloxymethyl]oxolane?
The InChIKey is SRUCPZQFXRGCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-10-2-4-12(5-3-10)15-14-9-11-6-7-13-8-11/h2-5,11H,6-9H2,1H3.
What are the key properties of 3-[(4-methylphenyl)sulfanyloxymethyl]oxolane?
3-[(4-methylphenyl)sulfanyloxymethyl]oxolane has a molecular weight of 224.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanyloxymethyl]oxolane is sourced from PubChem (CID 139316032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).