1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol

C15H19NO3S2 — CID 25138245

IUPAC1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCCC(S)C2)cc1
InChIInChI=1S/C15H19NO3S2/c1-2-3-11-19-13-6-8-15(9-7-13)21(17,18)16-10-4-5-14(20)12-16/h6-9,14,20H,4-5,10-12H2,1H3
InChIKeyNVJUVGMOOGFJLZ-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.17
Rot. Bonds4

About 1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol

1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol (PubChem CID 25138245) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol.

Molecular Properties

Compound Name1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol
PubChem CID25138245
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Name1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCCC(S)C2)cc1
InChIInChI=1S/C15H19NO3S2/c1-2-3-11-19-13-6-8-15(9-7-13)21(17,18)16-10-4-5-14(20)12-16/h6-9,14,20H,4-5,10-12H2,1H3
InChIKeyNVJUVGMOOGFJLZ-UHFFFAOYSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol?
The IUPAC name of 1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol (CID 25138245) is 1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol.
What is the SMILES notation for 1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol?
The canonical SMILES for 1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol is CC#CCOc1ccc(S(=O)(=O)N2CCCC(S)C2)cc1.
What is the InChIKey of 1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol?
The InChIKey is NVJUVGMOOGFJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-2-3-11-19-13-6-8-15(9-7-13)21(17,18)16-10-4-5-14(20)12-16/h6-9,14,20H,4-5,10-12H2,1H3.
What are the key properties of 1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol?
1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol has a molecular weight of 325.46 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-ynoxyphenyl)sulfonylpiperidine-3-thiol is sourced from PubChem (CID 25138245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).