2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine

C13H9ClN2OS — CID 141429916

IUPAC2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine
SMILESS=C=Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C13H9ClN2OS/c14-12-7-10(16-9-18)4-5-13(12)17-8-11-3-1-2-6-15-11/h1-7H,8H2
InChIKeyMQEBTSBXEYSURS-UHFFFAOYSA-N
MW276.75 g/mol
LogP4.05
Rot. Bonds4

About 2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine

2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine (PubChem CID 141429916) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine.

Molecular Properties

Compound Name2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine
PubChem CID141429916
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine
SMILESS=C=Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C13H9ClN2OS/c14-12-7-10(16-9-18)4-5-13(12)17-8-11-3-1-2-6-15-11/h1-7H,8H2
InChIKeyMQEBTSBXEYSURS-UHFFFAOYSA-N
XLogP4.05
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-4-propan-2-yloxyphenoxy)methyl]pyridine
CID 137421499
3-chloro-N,N-dimethyl-4-(pyridin-2-ylmethoxy)aniline
CID 130196962
3-chloro-N'-hydroxy-4-(pyridin-2-ylmethoxy)benzenecarboximidamide
CID 61388852
2-[(3,4-dichlorophenoxy)methyl]pyridine
CID 174779615
2,5-dichloro-4-(pyridin-2-ylmethoxy)benzaldehyde
CID 140945172
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 175816662
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazol-4-amine
CID 141149106
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-methylbenzenesulfonamide
CID 52782034
1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 86066366
1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549686
[4-chloro-2-(pyridin-2-ylmethoxy)phenyl]methanamine
CID 113277219
2-bromo-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]benzenesulfonamide
CID 52781998

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine?
The IUPAC name of 2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine (CID 141429916) is 2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine.
What is the SMILES notation for 2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine?
The canonical SMILES for 2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine is S=C=Nc1ccc(OCc2ccccn2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine?
The InChIKey is MQEBTSBXEYSURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c14-12-7-10(16-9-18)4-5-13(12)17-8-11-3-1-2-6-15-11/h1-7H,8H2.
What are the key properties of 2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine?
2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine has a molecular weight of 276.75 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine is sourced from PubChem (CID 141429916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).