methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde

C18H23NO3S — CID 144570460

IUPACmethanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde
SMILESCO.O=CC1CCN(Cc2ccc3c(OS)cccc3c2)CC1
InChIInChI=1S/C17H19NO2S.CH4O/c19-12-13-6-8-18(9-7-13)11-14-4-5-16-15(10-14)2-1-3-17(16)20-21;1-2/h1-5,10,12-13,21H,6-9,11H2;2H,1H3
InChIKeyPLZJCVUWJYSISM-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.08
Rot. Bonds4

About methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde

methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde (PubChem CID 144570460) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Namemethanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde
PubChem CID144570460
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Namemethanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde
SMILESCO.O=CC1CCN(Cc2ccc3c(OS)cccc3c2)CC1
InChIInChI=1S/C17H19NO2S.CH4O/c19-12-13-6-8-18(9-7-13)11-14-4-5-16-15(10-14)2-1-3-17(16)20-21;1-2/h1-5,10,12-13,21H,6-9,11H2;2H,1H3
InChIKeyPLZJCVUWJYSISM-UHFFFAOYSA-N
XLogP3.08
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde?
The IUPAC name of methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde (CID 144570460) is methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde is CO.O=CC1CCN(Cc2ccc3c(OS)cccc3c2)CC1.
What is the InChIKey of methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde?
The InChIKey is PLZJCVUWJYSISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S.CH4O/c19-12-13-6-8-18(9-7-13)11-14-4-5-16-15(10-14)2-1-3-17(16)20-21;1-2/h1-5,10,12-13,21H,6-9,11H2;2H,1H3.
What are the key properties of methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde?
methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde has a molecular weight of 333.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1-[(5-sulfanyloxynaphthalen-2-yl)methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 144570460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).