S-(4-ethynylphenyl) ethanethioate

C10H8OS — CID 5232571

IUPACS-(4-ethynylphenyl) ethanethioate
SMILESC#Cc1ccc(SC(C)=O)cc1
InChIInChI=1S/C10H8OS/c1-3-9-4-6-10(7-5-9)12-8(2)11/h1,4-7H,2H3
InChIKeySUKCGDCKAJESMC-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.31
Rot. Bonds1

About S-(4-ethynylphenyl) ethanethioate

S-(4-ethynylphenyl) ethanethioate (PubChem CID 5232571) has the molecular formula C10H8OS and a molecular weight of 176.24 g/mol. Its IUPAC name is S-(4-ethynylphenyl) ethanethioate.

Molecular Properties

Compound NameS-(4-ethynylphenyl) ethanethioate
PubChem CID5232571
Molecular FormulaC10H8OS
Molecular Weight176.24 g/mol
Exact Mass176.03
IUPAC NameS-(4-ethynylphenyl) ethanethioate
SMILESC#Cc1ccc(SC(C)=O)cc1
InChIInChI=1S/C10H8OS/c1-3-9-4-6-10(7-5-9)12-8(2)11/h1,4-7H,2H3
InChIKeySUKCGDCKAJESMC-UHFFFAOYSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-ethynylphenyl) ethanethioate?
The IUPAC name of S-(4-ethynylphenyl) ethanethioate (CID 5232571) is S-(4-ethynylphenyl) ethanethioate.
What is the SMILES notation for S-(4-ethynylphenyl) ethanethioate?
The canonical SMILES for S-(4-ethynylphenyl) ethanethioate is C#Cc1ccc(SC(C)=O)cc1.
What is the InChIKey of S-(4-ethynylphenyl) ethanethioate?
The InChIKey is SUKCGDCKAJESMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8OS/c1-3-9-4-6-10(7-5-9)12-8(2)11/h1,4-7H,2H3.
What are the key properties of S-(4-ethynylphenyl) ethanethioate?
S-(4-ethynylphenyl) ethanethioate has a molecular weight of 176.24 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-ethynylphenyl) ethanethioate is sourced from PubChem (CID 5232571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).