methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate

C11H16N2OS — CID 10398724

IUPACmethyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate
SMILES[H]/N=C(/CCCSCc1ccccn1)OC
InChIInChI=1S/C11H16N2OS/c1-14-11(12)6-4-8-15-9-10-5-2-3-7-13-10/h2-3,5,7,12H,4,6,8-9H2,1H3/b12-11-
InChIKeyHVIAYSNMRRFFHS-QXMHVHEDSA-N
MW224.33 g/mol
LogP2.72
Rot. Bonds6

About methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate

methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate (PubChem CID 10398724) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate.

Molecular Properties

Compound Namemethyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate
PubChem CID10398724
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Namemethyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate
SMILES[H]/N=C(/CCCSCc1ccccn1)OC
InChIInChI=1S/C11H16N2OS/c1-14-11(12)6-4-8-15-9-10-5-2-3-7-13-10/h2-3,5,7,12H,4,6,8-9H2,1H3/b12-11-
InChIKeyHVIAYSNMRRFFHS-QXMHVHEDSA-N
XLogP2.72
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate?
The IUPAC name of methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate (CID 10398724) is methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate.
What is the SMILES notation for methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate?
The canonical SMILES for methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate is [H]/N=C(/CCCSCc1ccccn1)OC.
What is the InChIKey of methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate?
The InChIKey is HVIAYSNMRRFFHS-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-14-11(12)6-4-8-15-9-10-5-2-3-7-13-10/h2-3,5,7,12H,4,6,8-9H2,1H3/b12-11-.
What are the key properties of methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate?
methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate has a molecular weight of 224.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate is sourced from PubChem (CID 10398724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).