2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol

C12H15NO2S2 — CID 25138253

IUPAC2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol
SMILESCC#CCNc1ccc(S(=O)(=O)CCS)cc1
InChIInChI=1S/C12H15NO2S2/c1-2-3-8-13-11-4-6-12(7-5-11)17(14,15)10-9-16/h4-7,13,16H,8-10H2,1H3
InChIKeyLRESJQHCTORZKX-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.83
Rot. Bonds5

About 2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol

2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol (PubChem CID 25138253) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol.

Molecular Properties

Compound Name2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol
PubChem CID25138253
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol
SMILESCC#CCNc1ccc(S(=O)(=O)CCS)cc1
InChIInChI=1S/C12H15NO2S2/c1-2-3-8-13-11-4-6-12(7-5-11)17(14,15)10-9-16/h4-7,13,16H,8-10H2,1H3
InChIKeyLRESJQHCTORZKX-UHFFFAOYSA-N
XLogP1.83
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.83
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 2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol?
The IUPAC name of 2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol (CID 25138253) is 2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol.
What is the SMILES notation for 2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol?
The canonical SMILES for 2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol is CC#CCNc1ccc(S(=O)(=O)CCS)cc1.
What is the InChIKey of 2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol?
The InChIKey is LRESJQHCTORZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-2-3-8-13-11-4-6-12(7-5-11)17(14,15)10-9-16/h4-7,13,16H,8-10H2,1H3.
What are the key properties of 2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol?
2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol has a molecular weight of 269.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(but-2-ynylamino)phenyl]sulfonylethanethiol is sourced from PubChem (CID 25138253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).