methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate

C20H22O4S — CID 156620079

IUPACmethyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1(c2ccc(OCc3ccccc3)cc2)COC1
InChIInChI=1S/C20H22O4S/c1-22-19(21)11-12-25-20(14-23-15-20)17-7-9-18(10-8-17)24-13-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyZWDQZBCKHXSYBN-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.79
Rot. Bonds8

About methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate

methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate (PubChem CID 156620079) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate
PubChem CID156620079
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Namemethyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1(c2ccc(OCc3ccccc3)cc2)COC1
InChIInChI=1S/C20H22O4S/c1-22-19(21)11-12-25-20(14-23-15-20)17-7-9-18(10-8-17)24-13-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyZWDQZBCKHXSYBN-UHFFFAOYSA-N
XLogP3.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate (CID 156620079) is methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate is COC(=O)CCSC1(c2ccc(OCc3ccccc3)cc2)COC1.
What is the InChIKey of methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate?
The InChIKey is ZWDQZBCKHXSYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-22-19(21)11-12-25-20(14-23-15-20)17-7-9-18(10-8-17)24-13-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3.
What are the key properties of methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate?
methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate has a molecular weight of 358.46 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-phenylmethoxyphenyl)oxetan-3-yl]sulfanylpropanoate is sourced from PubChem (CID 156620079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).