2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride

C12H11ClN2O2S — CID 13058687

IUPAC2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(SCc2ccccn2)cc1
InChIInChI=1S/C12H10N2O2S.ClH/c15-14(16)11-4-6-12(7-5-11)17-9-10-3-1-2-8-13-10;/h1-8H,9H2;1H
InChIKeyBJWXCJSQWFCOAW-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.70
Rot. Bonds4

About 2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride

2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride (PubChem CID 13058687) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride
PubChem CID13058687
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(SCc2ccccn2)cc1
InChIInChI=1S/C12H10N2O2S.ClH/c15-14(16)11-4-6-12(7-5-11)17-9-10-3-1-2-8-13-10;/h1-8H,9H2;1H
InChIKeyBJWXCJSQWFCOAW-UHFFFAOYSA-N
XLogP3.70
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride?
The IUPAC name of 2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride (CID 13058687) is 2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride.
What is the SMILES notation for 2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride?
The canonical SMILES for 2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride is Cl.O=[N+]([O-])c1ccc(SCc2ccccn2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride?
The InChIKey is BJWXCJSQWFCOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S.ClH/c15-14(16)11-4-6-12(7-5-11)17-9-10-3-1-2-8-13-10;/h1-8H,9H2;1H.
What are the key properties of 2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride?
2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride has a molecular weight of 282.75 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)sulfanylmethyl]pyridine;hydrochloride is sourced from PubChem (CID 13058687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).