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

C14H18N2O2S2 — CID 25138249

IUPAC(3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol
SMILESCC#CCNc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1
InChIInChI=1S/C14H18N2O2S2/c1-2-3-9-15-12-4-6-14(7-5-12)20(17,18)16-10-8-13(19)11-16/h4-7,13,15,19H,8-11H2,1H3/t13-/m1/s1
InChIKeyPWEZTWADIIJUFX-CYBMUJFWSA-N
MW310.44 g/mol
LogP1.81
Rot. Bonds4

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

(3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol (PubChem CID 25138249) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol.

Molecular Properties

Compound Name(3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol
PubChem CID25138249
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name(3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol
SMILESCC#CCNc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1
InChIInChI=1S/C14H18N2O2S2/c1-2-3-9-15-12-4-6-14(7-5-12)20(17,18)16-10-8-13(19)11-16/h4-7,13,15,19H,8-11H2,1H3/t13-/m1/s1
InChIKeyPWEZTWADIIJUFX-CYBMUJFWSA-N
XLogP1.81
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.81
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 (3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol?
The IUPAC name of (3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol (CID 25138249) is (3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol.
What is the SMILES notation for (3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol?
The canonical SMILES for (3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol is CC#CCNc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1.
What is the InChIKey of (3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol?
The InChIKey is PWEZTWADIIJUFX-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-2-3-9-15-12-4-6-14(7-5-12)20(17,18)16-10-8-13(19)11-16/h4-7,13,15,19H,8-11H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol?
(3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol has a molecular weight of 310.44 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(but-2-ynylamino)phenyl]sulfonylpyrrolidine-3-thiol is sourced from PubChem (CID 25138249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).