2-phenylsulfanylethyl acetate

C10H12O2S — CID 4148467

IUPAC2-phenylsulfanylethyl acetate
SMILESCC(=O)OCCSc1ccccc1
InChIInChI=1S/C10H12O2S/c1-9(11)12-7-8-13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyQHOGNNXLGUVURK-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.34
Rot. Bonds4

About 2-phenylsulfanylethyl acetate

2-phenylsulfanylethyl acetate (PubChem CID 4148467) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-phenylsulfanylethyl acetate.

Molecular Properties

Compound Name2-phenylsulfanylethyl acetate
PubChem CID4148467
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-phenylsulfanylethyl acetate
SMILESCC(=O)OCCSc1ccccc1
InChIInChI=1S/C10H12O2S/c1-9(11)12-7-8-13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyQHOGNNXLGUVURK-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl acetate?
The IUPAC name of 2-phenylsulfanylethyl acetate (CID 4148467) is 2-phenylsulfanylethyl acetate.
What is the SMILES notation for 2-phenylsulfanylethyl acetate?
The canonical SMILES for 2-phenylsulfanylethyl acetate is CC(=O)OCCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethyl acetate?
The InChIKey is QHOGNNXLGUVURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-9(11)12-7-8-13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 2-phenylsulfanylethyl acetate?
2-phenylsulfanylethyl acetate has a molecular weight of 196.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl acetate is sourced from PubChem (CID 4148467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).