2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol

C13H18O2S — CID 116874275

IUPAC2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol
SMILESCSc1ccc(C2(C(C)(C)O)COC2)cc1
InChIInChI=1S/C13H18O2S/c1-12(2,14)13(8-15-9-13)10-4-6-11(16-3)7-5-10/h4-7,14H,8-9H2,1-3H3
InChIKeyXDFZEPZWUAONLM-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.45
Rot. Bonds3

About 2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol

2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol (PubChem CID 116874275) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol
PubChem CID116874275
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol
SMILESCSc1ccc(C2(C(C)(C)O)COC2)cc1
InChIInChI=1S/C13H18O2S/c1-12(2,14)13(8-15-9-13)10-4-6-11(16-3)7-5-10/h4-7,14H,8-9H2,1-3H3
InChIKeyXDFZEPZWUAONLM-UHFFFAOYSA-N
XLogP2.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol?
The IUPAC name of 2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol (CID 116874275) is 2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol?
The canonical SMILES for 2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol is CSc1ccc(C2(C(C)(C)O)COC2)cc1.
What is the InChIKey of 2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol?
The InChIKey is XDFZEPZWUAONLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-12(2,14)13(8-15-9-13)10-4-6-11(16-3)7-5-10/h4-7,14H,8-9H2,1-3H3.
What are the key properties of 2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol?
2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol has a molecular weight of 238.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfanylphenyl)oxetan-3-yl]propan-2-ol is sourced from PubChem (CID 116874275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).