3-(1-methylpiperidin-4-yl)oxetane-3-thiol

C9H17NOS — CID 116872942

IUPAC3-(1-methylpiperidin-4-yl)oxetane-3-thiol
SMILESCN1CCC(C2(S)COC2)CC1
InChIInChI=1S/C9H17NOS/c1-10-4-2-8(3-5-10)9(12)6-11-7-9/h8,12H,2-7H2,1H3
InChIKeyZZSQDDOXSSGTFE-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.03
Rot. Bonds1

About 3-(1-methylpiperidin-4-yl)oxetane-3-thiol

3-(1-methylpiperidin-4-yl)oxetane-3-thiol (PubChem CID 116872942) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 3-(1-methylpiperidin-4-yl)oxetane-3-thiol.

Molecular Properties

Compound Name3-(1-methylpiperidin-4-yl)oxetane-3-thiol
PubChem CID116872942
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name3-(1-methylpiperidin-4-yl)oxetane-3-thiol
SMILESCN1CCC(C2(S)COC2)CC1
InChIInChI=1S/C9H17NOS/c1-10-4-2-8(3-5-10)9(12)6-11-7-9/h8,12H,2-7H2,1H3
InChIKeyZZSQDDOXSSGTFE-UHFFFAOYSA-N
XLogP1.03
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-4-yl)oxetane-3-thiol?
The IUPAC name of 3-(1-methylpiperidin-4-yl)oxetane-3-thiol (CID 116872942) is 3-(1-methylpiperidin-4-yl)oxetane-3-thiol.
What is the SMILES notation for 3-(1-methylpiperidin-4-yl)oxetane-3-thiol?
The canonical SMILES for 3-(1-methylpiperidin-4-yl)oxetane-3-thiol is CN1CCC(C2(S)COC2)CC1.
What is the InChIKey of 3-(1-methylpiperidin-4-yl)oxetane-3-thiol?
The InChIKey is ZZSQDDOXSSGTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-10-4-2-8(3-5-10)9(12)6-11-7-9/h8,12H,2-7H2,1H3.
What are the key properties of 3-(1-methylpiperidin-4-yl)oxetane-3-thiol?
3-(1-methylpiperidin-4-yl)oxetane-3-thiol has a molecular weight of 187.31 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-4-yl)oxetane-3-thiol is sourced from PubChem (CID 116872942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).