4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride

C11H14Cl2N2O2S — CID 51059938

IUPAC4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)ccc1SC1CCNCC1
InChIInChI=1S/C11H13ClN2O2S.ClH/c12-8-1-2-11(10(7-8)14(15)16)17-9-3-5-13-6-4-9;/h1-2,7,9,13H,3-6H2;1H
InChIKeyQVZXLBXMNNZEPF-UHFFFAOYSA-N
MW309.22 g/mol
LogP3.51
Rot. Bonds3

About 4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride

4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride (PubChem CID 51059938) has the molecular formula C11H14Cl2N2O2S and a molecular weight of 309.22 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride
PubChem CID51059938
Molecular FormulaC11H14Cl2N2O2S
Molecular Weight309.22 g/mol
Exact Mass308.02
IUPAC Name4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)ccc1SC1CCNCC1
InChIInChI=1S/C11H13ClN2O2S.ClH/c12-8-1-2-11(10(7-8)14(15)16)17-9-3-5-13-6-4-9;/h1-2,7,9,13H,3-6H2;1H
InChIKeyQVZXLBXMNNZEPF-UHFFFAOYSA-N
XLogP3.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
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 4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride?
The IUPAC name of 4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride (CID 51059938) is 4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride.
What is the SMILES notation for 4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride?
The canonical SMILES for 4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride is Cl.O=[N+]([O-])c1cc(Cl)ccc1SC1CCNCC1.
What is the InChIKey of 4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride?
The InChIKey is QVZXLBXMNNZEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S.ClH/c12-8-1-2-11(10(7-8)14(15)16)17-9-3-5-13-6-4-9;/h1-2,7,9,13H,3-6H2;1H.
What are the key properties of 4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride?
4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride has a molecular weight of 309.22 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenyl)sulfanylpiperidine;hydrochloride is sourced from PubChem (CID 51059938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).