O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate

C16H16O3S2 — CID 25215941

IUPACO-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
SMILESCCOC(=S)CS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H16O3S2/c1-2-19-16(20)12-21(17,18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyFVMXBBRDECPKRI-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.49
Rot. Bonds5

About O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate

O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate (PubChem CID 25215941) has the molecular formula C16H16O3S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate.

Molecular Properties

Compound NameO-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
PubChem CID25215941
Molecular FormulaC16H16O3S2
Molecular Weight320.44 g/mol
Exact Mass320.05
IUPAC NameO-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
SMILESCCOC(=S)CS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H16O3S2/c1-2-19-16(20)12-21(17,18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyFVMXBBRDECPKRI-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl 2-(4-phenylphenyl)sulfonylethanethioate?
The IUPAC name of O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate (CID 25215941) is O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate.
What is the SMILES notation for O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate?
The canonical SMILES for O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate is CCOC(=S)CS(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate?
The InChIKey is FVMXBBRDECPKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S2/c1-2-19-16(20)12-21(17,18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3.
What are the key properties of O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate?
O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate has a molecular weight of 320.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate is sourced from PubChem (CID 25215941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).