3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol

C20H23NO2S — CID 164878139

IUPAC3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol
SMILESOC1(c2cc(-c3ccc(SC4CCCCC4)cc3)ccn2)COC1
InChIInChI=1S/C20H23NO2S/c22-20(13-23-14-20)19-12-16(10-11-21-19)15-6-8-18(9-7-15)24-17-4-2-1-3-5-17/h6-12,17,22H,1-5,13-14H2
InChIKeyNRSVWAJOOMPIRY-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.39
Rot. Bonds4

About 3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol

3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol (PubChem CID 164878139) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol
PubChem CID164878139
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol
SMILESOC1(c2cc(-c3ccc(SC4CCCCC4)cc3)ccn2)COC1
InChIInChI=1S/C20H23NO2S/c22-20(13-23-14-20)19-12-16(10-11-21-19)15-6-8-18(9-7-15)24-17-4-2-1-3-5-17/h6-12,17,22H,1-5,13-14H2
InChIKeyNRSVWAJOOMPIRY-UHFFFAOYSA-N
XLogP4.39
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol?
The IUPAC name of 3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol (CID 164878139) is 3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol.
What is the SMILES notation for 3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol?
The canonical SMILES for 3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol is OC1(c2cc(-c3ccc(SC4CCCCC4)cc3)ccn2)COC1.
What is the InChIKey of 3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol?
The InChIKey is NRSVWAJOOMPIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c22-20(13-23-14-20)19-12-16(10-11-21-19)15-6-8-18(9-7-15)24-17-4-2-1-3-5-17/h6-12,17,22H,1-5,13-14H2.
What are the key properties of 3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol?
3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol has a molecular weight of 341.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylsulfanylphenyl)-2-pyridinyl]oxetan-3-ol is sourced from PubChem (CID 164878139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).