1-(4-isothiocyanatophenyl)sulfonylpiperidine

C12H14N2O2S2 — CID 23815

IUPAC1-(4-isothiocyanatophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(N=C=S)cc1)N1CCCCC1
InChIInChI=1S/C12H14N2O2S2/c15-18(16,14-8-2-1-3-9-14)12-6-4-11(5-7-12)13-10-17/h4-7H,1-3,8-9H2
InChIKeyPMPSZAXEUCIVDC-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.60
Rot. Bonds3

About 1-(4-isothiocyanatophenyl)sulfonylpiperidine

1-(4-isothiocyanatophenyl)sulfonylpiperidine (PubChem CID 23815) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(4-isothiocyanatophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name1-(4-isothiocyanatophenyl)sulfonylpiperidine
PubChem CID23815
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name1-(4-isothiocyanatophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(N=C=S)cc1)N1CCCCC1
InChIInChI=1S/C12H14N2O2S2/c15-18(16,14-8-2-1-3-9-14)12-6-4-11(5-7-12)13-10-17/h4-7H,1-3,8-9H2
InChIKeyPMPSZAXEUCIVDC-UHFFFAOYSA-N
XLogP2.60
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.60
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 1-(4-isothiocyanatophenyl)sulfonylpiperidine?
The IUPAC name of 1-(4-isothiocyanatophenyl)sulfonylpiperidine (CID 23815) is 1-(4-isothiocyanatophenyl)sulfonylpiperidine.
What is the SMILES notation for 1-(4-isothiocyanatophenyl)sulfonylpiperidine?
The canonical SMILES for 1-(4-isothiocyanatophenyl)sulfonylpiperidine is O=S(=O)(c1ccc(N=C=S)cc1)N1CCCCC1.
What is the InChIKey of 1-(4-isothiocyanatophenyl)sulfonylpiperidine?
The InChIKey is PMPSZAXEUCIVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c15-18(16,14-8-2-1-3-9-14)12-6-4-11(5-7-12)13-10-17/h4-7H,1-3,8-9H2.
What are the key properties of 1-(4-isothiocyanatophenyl)sulfonylpiperidine?
1-(4-isothiocyanatophenyl)sulfonylpiperidine has a molecular weight of 282.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isothiocyanatophenyl)sulfonylpiperidine is sourced from PubChem (CID 23815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).