3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol

C11H14O3S — CID 138555414

IUPAC3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol
SMILESCc1ccc(SOCC2(O)COC2)cc1
InChIInChI=1S/C11H14O3S/c1-9-2-4-10(5-3-9)15-14-8-11(12)6-13-7-11/h2-5,12H,6-8H2,1H3
InChIKeyFGUKKHPSANFTRW-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.78
Rot. Bonds4

About 3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol

3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol (PubChem CID 138555414) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol
PubChem CID138555414
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol
SMILESCc1ccc(SOCC2(O)COC2)cc1
InChIInChI=1S/C11H14O3S/c1-9-2-4-10(5-3-9)15-14-8-11(12)6-13-7-11/h2-5,12H,6-8H2,1H3
InChIKeyFGUKKHPSANFTRW-UHFFFAOYSA-N
XLogP1.78
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]oxetan-3-ol?
The IUPAC name of 3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol (CID 138555414) is 3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol?
The canonical SMILES for 3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol is Cc1ccc(SOCC2(O)COC2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol?
The InChIKey is FGUKKHPSANFTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-9-2-4-10(5-3-9)15-14-8-11(12)6-13-7-11/h2-5,12H,6-8H2,1H3.
What are the key properties of 3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol?
3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol has a molecular weight of 226.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol is sourced from PubChem (CID 138555414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).