2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine

C19H12Cl2N2S — CID 21354113

IUPAC2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine
SMILES[C-]#[N+]C(c1ccc(Sc2ccccc2)cn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H12Cl2N2S/c1-22-19(18-15(20)8-5-9-16(18)21)17-11-10-14(12-23-17)24-13-6-3-2-4-7-13/h2-12,19H
InChIKeyXWMXUGZFDCKATJ-UHFFFAOYSA-N
MW371.29 g/mol
LogP6.55
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine

2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine (PubChem CID 21354113) has the molecular formula C19H12Cl2N2S and a molecular weight of 371.29 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine
PubChem CID21354113
Molecular FormulaC19H12Cl2N2S
Molecular Weight371.29 g/mol
Exact Mass370.01
IUPAC Name2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine
SMILES[C-]#[N+]C(c1ccc(Sc2ccccc2)cn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H12Cl2N2S/c1-22-19(18-15(20)8-5-9-16(18)21)17-11-10-14(12-23-17)24-13-6-3-2-4-7-13/h2-12,19H
InChIKeyXWMXUGZFDCKATJ-UHFFFAOYSA-N
XLogP6.55
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.29
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine?
The IUPAC name of 2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine (CID 21354113) is 2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine?
The canonical SMILES for 2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine is [C-]#[N+]C(c1ccc(Sc2ccccc2)cn1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine?
The InChIKey is XWMXUGZFDCKATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2S/c1-22-19(18-15(20)8-5-9-16(18)21)17-11-10-14(12-23-17)24-13-6-3-2-4-7-13/h2-12,19H.
What are the key properties of 2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine?
2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine has a molecular weight of 371.29 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-phenylsulfanylpyridine is sourced from PubChem (CID 21354113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).