3-prop-2-ynylsulfonylpiperidine

C8H13NO2S — CID 84755128

IUPAC3-prop-2-ynylsulfonylpiperidine
SMILESC#CCS(=O)(=O)C1CCCNC1
InChIInChI=1S/C8H13NO2S/c1-2-6-12(10,11)8-4-3-5-9-7-8/h1,8-9H,3-7H2
InChIKeyRCLQCXVSKUZCOH-UHFFFAOYSA-N
MW187.26 g/mol
LogP-0.21
Rot. Bonds2

About 3-prop-2-ynylsulfonylpiperidine

3-prop-2-ynylsulfonylpiperidine (PubChem CID 84755128) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-prop-2-ynylsulfonylpiperidine.

Molecular Properties

Compound Name3-prop-2-ynylsulfonylpiperidine
PubChem CID84755128
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-prop-2-ynylsulfonylpiperidine
SMILESC#CCS(=O)(=O)C1CCCNC1
InChIInChI=1S/C8H13NO2S/c1-2-6-12(10,11)8-4-3-5-9-7-8/h1,8-9H,3-7H2
InChIKeyRCLQCXVSKUZCOH-UHFFFAOYSA-N
XLogP-0.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynylsulfonylpiperidine?
The IUPAC name of 3-prop-2-ynylsulfonylpiperidine (CID 84755128) is 3-prop-2-ynylsulfonylpiperidine.
What is the SMILES notation for 3-prop-2-ynylsulfonylpiperidine?
The canonical SMILES for 3-prop-2-ynylsulfonylpiperidine is C#CCS(=O)(=O)C1CCCNC1.
What is the InChIKey of 3-prop-2-ynylsulfonylpiperidine?
The InChIKey is RCLQCXVSKUZCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-6-12(10,11)8-4-3-5-9-7-8/h1,8-9H,3-7H2.
What are the key properties of 3-prop-2-ynylsulfonylpiperidine?
3-prop-2-ynylsulfonylpiperidine has a molecular weight of 187.26 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynylsulfonylpiperidine is sourced from PubChem (CID 84755128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).