3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane

C13H18O2S — CID 117032014

IUPAC3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane
SMILESCOc1cc(C)c(C)cc1SCC1COC1
InChIInChI=1S/C13H18O2S/c1-9-4-12(14-3)13(5-10(9)2)16-8-11-6-15-7-11/h4-5,11H,6-8H2,1-3H3
InChIKeyGCJOWAKUINROAM-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.05
Rot. Bonds4

About 3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane

3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane (PubChem CID 117032014) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane.

Molecular Properties

Compound Name3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane
PubChem CID117032014
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane
SMILESCOc1cc(C)c(C)cc1SCC1COC1
InChIInChI=1S/C13H18O2S/c1-9-4-12(14-3)13(5-10(9)2)16-8-11-6-15-7-11/h4-5,11H,6-8H2,1-3H3
InChIKeyGCJOWAKUINROAM-UHFFFAOYSA-N
XLogP3.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane?
The IUPAC name of 3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane (CID 117032014) is 3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane.
What is the SMILES notation for 3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane?
The canonical SMILES for 3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane is COc1cc(C)c(C)cc1SCC1COC1.
What is the InChIKey of 3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane?
The InChIKey is GCJOWAKUINROAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9-4-12(14-3)13(5-10(9)2)16-8-11-6-15-7-11/h4-5,11H,6-8H2,1-3H3.
What are the key properties of 3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane?
3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane has a molecular weight of 238.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4,5-dimethylphenyl)sulfanylmethyl]oxetane is sourced from PubChem (CID 117032014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).