O-(2-phenylethyl) ethanethioate

C10H12OS — CID 20613832

IUPACO-(2-phenylethyl) ethanethioate
SMILESCC(=S)OCCc1ccccc1
InChIInChI=1S/C10H12OS/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyCQGGPYGGOANVNO-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.59
Rot. Bonds3

About O-(2-phenylethyl) ethanethioate

O-(2-phenylethyl) ethanethioate (PubChem CID 20613832) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is O-(2-phenylethyl) ethanethioate.

Molecular Properties

Compound NameO-(2-phenylethyl) ethanethioate
PubChem CID20613832
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC NameO-(2-phenylethyl) ethanethioate
SMILESCC(=S)OCCc1ccccc1
InChIInChI=1S/C10H12OS/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyCQGGPYGGOANVNO-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2-phenylethyl) ethanethioate?
The IUPAC name of O-(2-phenylethyl) ethanethioate (CID 20613832) is O-(2-phenylethyl) ethanethioate.
What is the SMILES notation for O-(2-phenylethyl) ethanethioate?
The canonical SMILES for O-(2-phenylethyl) ethanethioate is CC(=S)OCCc1ccccc1.
What is the InChIKey of O-(2-phenylethyl) ethanethioate?
The InChIKey is CQGGPYGGOANVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of O-(2-phenylethyl) ethanethioate?
O-(2-phenylethyl) ethanethioate has a molecular weight of 180.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-phenylethyl) ethanethioate is sourced from PubChem (CID 20613832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).