2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine

C13H9ClN2S2 — CID 21487102

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine
SMILESS=C=Nc1ccc(SCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C13H9ClN2S2/c14-11-3-1-10(2-4-11)8-18-13-6-5-12(7-15-13)16-9-17/h1-7H,8H2
InChIKeyJHJQTVPWWLZUHP-UHFFFAOYSA-N
MW292.82 g/mol
LogP4.76
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine

2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine (PubChem CID 21487102) has the molecular formula C13H9ClN2S2 and a molecular weight of 292.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine
PubChem CID21487102
Molecular FormulaC13H9ClN2S2
Molecular Weight292.82 g/mol
Exact Mass291.99
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine
SMILESS=C=Nc1ccc(SCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C13H9ClN2S2/c14-11-3-1-10(2-4-11)8-18-13-6-5-12(7-15-13)16-9-17/h1-7H,8H2
InChIKeyJHJQTVPWWLZUHP-UHFFFAOYSA-N
XLogP4.76
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.82
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine (CID 21487102) is 2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine is S=C=Nc1ccc(SCc2ccc(Cl)cc2)nc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine?
The InChIKey is JHJQTVPWWLZUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S2/c14-11-3-1-10(2-4-11)8-18-13-6-5-12(7-15-13)16-9-17/h1-7H,8H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine?
2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine has a molecular weight of 292.82 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine is sourced from PubChem (CID 21487102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).