[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate

C14H18N2O3S2 — CID 895934

IUPAC[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate
SMILESO=[N+]([O-])c1ccc([C@H](O)CSC(=S)N2CCCCC2)cc1
InChIInChI=1S/C14H18N2O3S2/c17-13(11-4-6-12(7-5-11)16(18)19)10-21-14(20)15-8-2-1-3-9-15/h4-7,13,17H,1-3,8-10H2/t13-/m1/s1
InChIKeyKQZTZKHJOXALHY-CYBMUJFWSA-N
MW326.44 g/mol
LogP3.13
Rot. Bonds4

About [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate

[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate (PubChem CID 895934) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate
PubChem CID895934
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate
SMILESO=[N+]([O-])c1ccc([C@H](O)CSC(=S)N2CCCCC2)cc1
InChIInChI=1S/C14H18N2O3S2/c17-13(11-4-6-12(7-5-11)16(18)19)10-21-14(20)15-8-2-1-3-9-15/h4-7,13,17H,1-3,8-10H2/t13-/m1/s1
InChIKeyKQZTZKHJOXALHY-CYBMUJFWSA-N
XLogP3.13
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate?
The IUPAC name of [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate (CID 895934) is [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate?
The canonical SMILES for [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate is O=[N+]([O-])c1ccc([C@H](O)CSC(=S)N2CCCCC2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate?
The InChIKey is KQZTZKHJOXALHY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c17-13(11-4-6-12(7-5-11)16(18)19)10-21-14(20)15-8-2-1-3-9-15/h4-7,13,17H,1-3,8-10H2/t13-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate?
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate has a molecular weight of 326.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 895934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).