2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol

C18H20N2O2S — CID 89221600

IUPAC2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol
SMILESOCCONC(=C1CC1)c1cccnc1SCc1ccccc1
InChIInChI=1S/C18H20N2O2S/c21-11-12-22-20-17(15-8-9-15)16-7-4-10-19-18(16)23-13-14-5-2-1-3-6-14/h1-7,10,20-21H,8-9,11-13H2
InChIKeyNKDJWBFWOGTKLT-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.39
Rot. Bonds8

About 2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol

2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol (PubChem CID 89221600) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol.

Molecular Properties

Compound Name2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol
PubChem CID89221600
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol
SMILESOCCONC(=C1CC1)c1cccnc1SCc1ccccc1
InChIInChI=1S/C18H20N2O2S/c21-11-12-22-20-17(15-8-9-15)16-7-4-10-19-18(16)23-13-14-5-2-1-3-6-14/h1-7,10,20-21H,8-9,11-13H2
InChIKeyNKDJWBFWOGTKLT-UHFFFAOYSA-N
XLogP3.39
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol?
The IUPAC name of 2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol (CID 89221600) is 2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol.
What is the SMILES notation for 2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol?
The canonical SMILES for 2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol is OCCONC(=C1CC1)c1cccnc1SCc1ccccc1.
What is the InChIKey of 2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol?
The InChIKey is NKDJWBFWOGTKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-11-12-22-20-17(15-8-9-15)16-7-4-10-19-18(16)23-13-14-5-2-1-3-6-14/h1-7,10,20-21H,8-9,11-13H2.
What are the key properties of 2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol?
2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol has a molecular weight of 328.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol is sourced from PubChem (CID 89221600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).