1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol

C13H16N2O2S2 — CID 25138248

IUPAC1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol
SMILESCC#CCNc1ccc(S(=O)(=O)N2CC(S)C2)cc1
InChIInChI=1S/C13H16N2O2S2/c1-2-3-8-14-11-4-6-13(7-5-11)19(16,17)15-9-12(18)10-15/h4-7,12,14,18H,8-10H2,1H3
InChIKeyWRNABYIRRHWIRI-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.42
Rot. Bonds4

About 1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol

1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol (PubChem CID 25138248) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol.

Molecular Properties

Compound Name1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol
PubChem CID25138248
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol
SMILESCC#CCNc1ccc(S(=O)(=O)N2CC(S)C2)cc1
InChIInChI=1S/C13H16N2O2S2/c1-2-3-8-14-11-4-6-13(7-5-11)19(16,17)15-9-12(18)10-15/h4-7,12,14,18H,8-10H2,1H3
InChIKeyWRNABYIRRHWIRI-UHFFFAOYSA-N
XLogP1.42
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.42
H-Bond Donors ≤ 52
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-ynylamino)phenyl]sulfonylazetidine-3-thiol?
The IUPAC name of 1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol (CID 25138248) is 1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol.
What is the SMILES notation for 1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol?
The canonical SMILES for 1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol is CC#CCNc1ccc(S(=O)(=O)N2CC(S)C2)cc1.
What is the InChIKey of 1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol?
The InChIKey is WRNABYIRRHWIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-2-3-8-14-11-4-6-13(7-5-11)19(16,17)15-9-12(18)10-15/h4-7,12,14,18H,8-10H2,1H3.
What are the key properties of 1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol?
1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol has a molecular weight of 296.42 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(but-2-ynylamino)phenyl]sulfonylazetidine-3-thiol is sourced from PubChem (CID 25138248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).