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

C14H18N2O3S2 — CID 2930564

IUPAC[2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate
SMILESO=[N+]([O-])c1ccc(C(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
InChIKeyKQZTZKHJOXALHY-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.13
Rot. Bonds4

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

[2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate (PubChem CID 2930564) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is [2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate
PubChem CID2930564
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name[2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate
SMILESO=[N+]([O-])c1ccc(C(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
InChIKeyKQZTZKHJOXALHY-UHFFFAOYSA-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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Related Compounds

CID 2877382
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CID 4061457
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CID 11824002
CID 11824002
CID 2828154
CID 2828154
CID 5344976
CID 5344976
CID 66572281
CID 66572281
CID 176468343
CID 176468343
CID 4357270
CID 4357270
CID 139230878
CID 139230878
CID 82215941
CID 82215941
CID 129770874
CID 129770874
CID 129770916
CID 129770916

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate (CID 2930564) is [2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate is O=[N+]([O-])c1ccc(C(O)CSC(=S)N2CCCCC2)cc1.
What is the InChIKey of [2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate?
The InChIKey is KQZTZKHJOXALHY-UHFFFAOYSA-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.
What are the key properties of [2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate?
[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 [2-hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 2930564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).