2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol

C11H21NOS — CID 103073316

IUPAC2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCC(OCC)CC1
InChIInChI=1S/C11H21NOS/c1-3-13-11-4-6-12(7-5-11)8-10(2)9-14/h11,14H,2-9H2,1H3
InChIKeyOTGDTYWDCLXNHA-UHFFFAOYSA-N
MW215.36 g/mol
LogP1.97
Rot. Bonds5

About 2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol

2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol (PubChem CID 103073316) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol
PubChem CID103073316
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCC(OCC)CC1
InChIInChI=1S/C11H21NOS/c1-3-13-11-4-6-12(7-5-11)8-10(2)9-14/h11,14H,2-9H2,1H3
InChIKeyOTGDTYWDCLXNHA-UHFFFAOYSA-N
XLogP1.97
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol (CID 103073316) is 2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCC(OCC)CC1.
What is the InChIKey of 2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is OTGDTYWDCLXNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-3-13-11-4-6-12(7-5-11)8-10(2)9-14/h11,14H,2-9H2,1H3.
What are the key properties of 2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol?
2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 215.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).