2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol

C9H16N2OS — CID 129189051

IUPAC2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol
SMILESCN1CCC(O)CC1CCN=C=S
InChIInChI=1S/C9H16N2OS/c1-11-5-3-9(12)6-8(11)2-4-10-7-13/h8-9,12H,2-6H2,1H3
InChIKeyQVPQPEHVLMYCBN-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.93
Rot. Bonds3

About 2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol

2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol (PubChem CID 129189051) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol
PubChem CID129189051
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol
SMILESCN1CCC(O)CC1CCN=C=S
InChIInChI=1S/C9H16N2OS/c1-11-5-3-9(12)6-8(11)2-4-10-7-13/h8-9,12H,2-6H2,1H3
InChIKeyQVPQPEHVLMYCBN-UHFFFAOYSA-N
XLogP0.93
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
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 2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol?
The IUPAC name of 2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol (CID 129189051) is 2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol.
What is the SMILES notation for 2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol?
The canonical SMILES for 2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol is CN1CCC(O)CC1CCN=C=S.
What is the InChIKey of 2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol?
The InChIKey is QVPQPEHVLMYCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-11-5-3-9(12)6-8(11)2-4-10-7-13/h8-9,12H,2-6H2,1H3.
What are the key properties of 2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol?
2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol has a molecular weight of 200.31 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isothiocyanatoethyl)-1-methylpiperidin-4-ol is sourced from PubChem (CID 129189051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).