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

C13H15NO3S2 — CID 25138244

IUPAC1-(4-but-2-ynoxyphenyl)sulfonylazetidine-3-thiol
SMILESCC#CCOc1ccc(S(=O)(=O)N2CC(S)C2)cc1
InChIInChI=1S/C13H15NO3S2/c1-2-3-8-17-11-4-6-13(7-5-11)19(15,16)14-9-12(18)10-14/h4-7,12,18H,8-10H2,1H3
InChIKeyDDWORVNNZSFIOY-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.39
Rot. Bonds4

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

1-(4-but-2-ynoxyphenyl)sulfonylazetidine-3-thiol (PubChem CID 25138244) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(4-but-2-ynoxyphenyl)sulfonylazetidine-3-thiol.

Molecular Properties

Compound Name1-(4-but-2-ynoxyphenyl)sulfonylazetidine-3-thiol
PubChem CID25138244
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name1-(4-but-2-ynoxyphenyl)sulfonylazetidine-3-thiol
SMILESCC#CCOc1ccc(S(=O)(=O)N2CC(S)C2)cc1
InChIInChI=1S/C13H15NO3S2/c1-2-3-8-17-11-4-6-13(7-5-11)19(15,16)14-9-12(18)10-14/h4-7,12,18H,8-10H2,1H3
InChIKeyDDWORVNNZSFIOY-UHFFFAOYSA-N
XLogP1.39
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.39
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)sulfonylazetidine-3-thiol?
The IUPAC name of 1-(4-but-2-ynoxyphenyl)sulfonylazetidine-3-thiol (CID 25138244) is 1-(4-but-2-ynoxyphenyl)sulfonylazetidine-3-thiol.
What is the SMILES notation for 1-(4-but-2-ynoxyphenyl)sulfonylazetidine-3-thiol?
The canonical SMILES for 1-(4-but-2-ynoxyphenyl)sulfonylazetidine-3-thiol is CC#CCOc1ccc(S(=O)(=O)N2CC(S)C2)cc1.
What is the InChIKey of 1-(4-but-2-ynoxyphenyl)sulfonylazetidine-3-thiol?
The InChIKey is DDWORVNNZSFIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-2-3-8-17-11-4-6-13(7-5-11)19(15,16)14-9-12(18)10-14/h4-7,12,18H,8-10H2,1H3.
What are the key properties of 1-(4-but-2-ynoxyphenyl)sulfonylazetidine-3-thiol?
1-(4-but-2-ynoxyphenyl)sulfonylazetidine-3-thiol has a molecular weight of 297.40 g/mol, XLogP of 1.39, 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)sulfonylazetidine-3-thiol is sourced from PubChem (CID 25138244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).