2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine

C17H17N3O2S — CID 146236582

IUPAC2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine
SMILESCOc1ccc(-c2ccc(COC3CC(N=C=S)C3)nc2)nc1
InChIInChI=1S/C17H17N3O2S/c1-21-15-4-5-17(19-9-15)12-2-3-13(18-8-12)10-22-16-6-14(7-16)20-11-23/h2-5,8-9,14,16H,6-7,10H2,1H3
InChIKeyLBBCJWGQDYTJDQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.30
Rot. Bonds6

About 2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine

2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine (PubChem CID 146236582) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine.

Molecular Properties

Compound Name2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine
PubChem CID146236582
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine
SMILESCOc1ccc(-c2ccc(COC3CC(N=C=S)C3)nc2)nc1
InChIInChI=1S/C17H17N3O2S/c1-21-15-4-5-17(19-9-15)12-2-3-13(18-8-12)10-22-16-6-14(7-16)20-11-23/h2-5,8-9,14,16H,6-7,10H2,1H3
InChIKeyLBBCJWGQDYTJDQ-UHFFFAOYSA-N
XLogP3.30
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine?
The IUPAC name of 2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine (CID 146236582) is 2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine.
What is the SMILES notation for 2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine?
The canonical SMILES for 2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine is COc1ccc(-c2ccc(COC3CC(N=C=S)C3)nc2)nc1.
What is the InChIKey of 2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine?
The InChIKey is LBBCJWGQDYTJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-21-15-4-5-17(19-9-15)12-2-3-13(18-8-12)10-22-16-6-14(7-16)20-11-23/h2-5,8-9,14,16H,6-7,10H2,1H3.
What are the key properties of 2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine?
2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine has a molecular weight of 327.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-isothiocyanatocyclobutyl)oxymethyl]-5-(5-methoxy-2-pyridinyl)pyridine is sourced from PubChem (CID 146236582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).