S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate

C16H16O3S2 — CID 57162959

IUPACS-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate
SMILESCCc1ccc(S(=O)(=O)c2ccc(SC(C)=O)cc2)cc1
InChIInChI=1S/C16H16O3S2/c1-3-13-4-8-15(9-5-13)21(18,19)16-10-6-14(7-11-16)20-12(2)17/h4-11H,3H2,1-2H3
InChIKeyALYUZUZUWZEAMG-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.72
Rot. Bonds4

About S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate

S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate (PubChem CID 57162959) has the molecular formula C16H16O3S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate
PubChem CID57162959
Molecular FormulaC16H16O3S2
Molecular Weight320.44 g/mol
Exact Mass320.05
IUPAC NameS-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate
SMILESCCc1ccc(S(=O)(=O)c2ccc(SC(C)=O)cc2)cc1
InChIInChI=1S/C16H16O3S2/c1-3-13-4-8-15(9-5-13)21(18,19)16-10-6-14(7-11-16)20-12(2)17/h4-11H,3H2,1-2H3
InChIKeyALYUZUZUWZEAMG-UHFFFAOYSA-N
XLogP3.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-4-ethylbenzene
CID 578693
1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea
CID 175922236
1-ethyl-4-methylsulfonylbenzene
CID 143759723
4-ethylbenzenesulfonothioamide
CID 154167373
N-[4-[(4-ethylphenyl)sulfamoyl]phenyl]acetamide
CID 798958
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
calcium bis(4-ethylbenzenesulfonate)
CID 87263292
2-(4-ethylphenyl)sulfonylpropanoic acid
CID 82020942
(4-ethylphenyl)-(4-methylsulfonylphenyl)methanone
CID 43338338
[4-[4-(hydroxymethyl)phenyl]sulfonylphenyl]methanol
CID 572397
1-(4-ethylphenyl)butane-2,3-dione
CID 83697691
(4-ethylphenyl)-imino-methyl-oxo-λ6-sulfane
CID 147118244

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate?
The IUPAC name of S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate (CID 57162959) is S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate.
What is the SMILES notation for S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate?
The canonical SMILES for S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate is CCc1ccc(S(=O)(=O)c2ccc(SC(C)=O)cc2)cc1.
What is the InChIKey of S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate?
The InChIKey is ALYUZUZUWZEAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S2/c1-3-13-4-8-15(9-5-13)21(18,19)16-10-6-14(7-11-16)20-12(2)17/h4-11H,3H2,1-2H3.
What are the key properties of S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate?
S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate has a molecular weight of 320.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate is sourced from PubChem (CID 57162959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).