3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane

C20H26O2S — CID 138972847

IUPAC3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane
SMILESCOc1ccc(C2(SC34CC5CC(CC(C5)C3)C4)COC2)cc1
InChIInChI=1S/C20H26O2S/c1-21-18-4-2-17(3-5-18)20(12-22-13-20)23-19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,14-16H,6-13H2,1H3
InChIKeyMETIQRDPCTVVGC-UHFFFAOYSA-N
MW330.49 g/mol
LogP4.62
Rot. Bonds4

About 3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane

3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane (PubChem CID 138972847) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane.

Molecular Properties

Compound Name3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane
PubChem CID138972847
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane
SMILESCOc1ccc(C2(SC34CC5CC(CC(C5)C3)C4)COC2)cc1
InChIInChI=1S/C20H26O2S/c1-21-18-4-2-17(3-5-18)20(12-22-13-20)23-19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,14-16H,6-13H2,1H3
InChIKeyMETIQRDPCTVVGC-UHFFFAOYSA-N
XLogP4.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-(4-methoxyphenyl)oxirane
CID 62772995
(R)-1-adamantyl-(4-methoxyphenyl)methanol
CID 7064962
2-(1-adamantylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 8512864
1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane
CID 79987416
1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane
CID 142421276
3-methoxy-3-(6-methoxynaphthalen-2-yl)oxetane
CID 116876018
3-chloro-3-(6-methoxynaphthalen-2-yl)oxetane
CID 116876570
1-(4-methoxyphenyl)-3,5-dimethylcyclohexan-1-amine
CID 64751441
(1R)-2-ethyl-2-(4-methoxyphenyl)cyclopropan-1-amine
CID 105445465
N-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318028
1-methoxy-4-[1,2,2-tris(4-methoxyphenyl)cyclopropyl]benzene
CID 12846256
1-(3-methoxyphenyl)adamantane
CID 54036220

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane?
The IUPAC name of 3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane (CID 138972847) is 3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane.
What is the SMILES notation for 3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane?
The canonical SMILES for 3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane is COc1ccc(C2(SC34CC5CC(CC(C5)C3)C4)COC2)cc1.
What is the InChIKey of 3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane?
The InChIKey is METIQRDPCTVVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c1-21-18-4-2-17(3-5-18)20(12-22-13-20)23-19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,14-16H,6-13H2,1H3.
What are the key properties of 3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane?
3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane has a molecular weight of 330.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylsulfanyl)-3-(4-methoxyphenyl)oxetane is sourced from PubChem (CID 138972847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).