3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol

C20H23NO2S — CID 130328157

IUPAC3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol
SMILESCCC1(CSc2ccncc2-c2ccc(C3(O)COC3)cc2)CC1
InChIInChI=1S/C20H23NO2S/c1-2-19(8-9-19)14-24-18-7-10-21-11-17(18)15-3-5-16(6-4-15)20(22)12-23-13-20/h3-7,10-11,22H,2,8-9,12-14H2,1H3
InChIKeyKJWMCWACGLLPRV-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.25
Rot. Bonds6

About 3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol

3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol (PubChem CID 130328157) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol
PubChem CID130328157
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol
SMILESCCC1(CSc2ccncc2-c2ccc(C3(O)COC3)cc2)CC1
InChIInChI=1S/C20H23NO2S/c1-2-19(8-9-19)14-24-18-7-10-21-11-17(18)15-3-5-16(6-4-15)20(22)12-23-13-20/h3-7,10-11,22H,2,8-9,12-14H2,1H3
InChIKeyKJWMCWACGLLPRV-UHFFFAOYSA-N
XLogP4.25
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol?
The IUPAC name of 3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol (CID 130328157) is 3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol.
What is the SMILES notation for 3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol?
The canonical SMILES for 3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol is CCC1(CSc2ccncc2-c2ccc(C3(O)COC3)cc2)CC1.
What is the InChIKey of 3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol?
The InChIKey is KJWMCWACGLLPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-2-19(8-9-19)14-24-18-7-10-21-11-17(18)15-3-5-16(6-4-15)20(22)12-23-13-20/h3-7,10-11,22H,2,8-9,12-14H2,1H3.
What are the key properties of 3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol?
3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol has a molecular weight of 341.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol is sourced from PubChem (CID 130328157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).