2-(4-but-2-ynoxyphenyl)sulfonylethanethiol

C12H14O3S2 — CID 25138252

IUPAC2-(4-but-2-ynoxyphenyl)sulfonylethanethiol
SMILESCC#CCOc1ccc(S(=O)(=O)CCS)cc1
InChIInChI=1S/C12H14O3S2/c1-2-3-8-15-11-4-6-12(7-5-11)17(13,14)10-9-16/h4-7,16H,8-10H2,1H3
InChIKeyARGOMDGUBFAFLZ-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.79
Rot. Bonds5

About 2-(4-but-2-ynoxyphenyl)sulfonylethanethiol

2-(4-but-2-ynoxyphenyl)sulfonylethanethiol (PubChem CID 25138252) has the molecular formula C12H14O3S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-(4-but-2-ynoxyphenyl)sulfonylethanethiol.

Molecular Properties

Compound Name2-(4-but-2-ynoxyphenyl)sulfonylethanethiol
PubChem CID25138252
Molecular FormulaC12H14O3S2
Molecular Weight270.38 g/mol
Exact Mass270.04
IUPAC Name2-(4-but-2-ynoxyphenyl)sulfonylethanethiol
SMILESCC#CCOc1ccc(S(=O)(=O)CCS)cc1
InChIInChI=1S/C12H14O3S2/c1-2-3-8-15-11-4-6-12(7-5-11)17(13,14)10-9-16/h4-7,16H,8-10H2,1H3
InChIKeyARGOMDGUBFAFLZ-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.79
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 2-(4-but-2-ynoxyphenyl)sulfonylethanethiol?
The IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfonylethanethiol (CID 25138252) is 2-(4-but-2-ynoxyphenyl)sulfonylethanethiol.
What is the SMILES notation for 2-(4-but-2-ynoxyphenyl)sulfonylethanethiol?
The canonical SMILES for 2-(4-but-2-ynoxyphenyl)sulfonylethanethiol is CC#CCOc1ccc(S(=O)(=O)CCS)cc1.
What is the InChIKey of 2-(4-but-2-ynoxyphenyl)sulfonylethanethiol?
The InChIKey is ARGOMDGUBFAFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-2-3-8-15-11-4-6-12(7-5-11)17(13,14)10-9-16/h4-7,16H,8-10H2,1H3.
What are the key properties of 2-(4-but-2-ynoxyphenyl)sulfonylethanethiol?
2-(4-but-2-ynoxyphenyl)sulfonylethanethiol has a molecular weight of 270.38 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoxyphenyl)sulfonylethanethiol is sourced from PubChem (CID 25138252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).