S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate

C23H26OS — CID 101491359

IUPACS-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate
SMILESCC(=O)SC(=C(c1ccccc1)c1ccccc1)C1C(C)(C)C1(C)C
InChIInChI=1S/C23H26OS/c1-16(24)25-20(21-22(2,3)23(21,4)5)19(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,21H,1-5H3
InChIKeySBVKWSWQGBQGQA-UHFFFAOYSA-N
MW350.53 g/mol
LogP6.41
Rot. Bonds4

About S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate

S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate (PubChem CID 101491359) has the molecular formula C23H26OS and a molecular weight of 350.53 g/mol. Its IUPAC name is S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate.

Molecular Properties

Compound NameS-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate
PubChem CID101491359
Molecular FormulaC23H26OS
Molecular Weight350.53 g/mol
Exact Mass350.17
IUPAC NameS-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate
SMILESCC(=O)SC(=C(c1ccccc1)c1ccccc1)C1C(C)(C)C1(C)C
InChIInChI=1S/C23H26OS/c1-16(24)25-20(21-22(2,3)23(21,4)5)19(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,21H,1-5H3
InChIKeySBVKWSWQGBQGQA-UHFFFAOYSA-N
XLogP6.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate?
The IUPAC name of S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate (CID 101491359) is S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate.
What is the SMILES notation for S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate?
The canonical SMILES for S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate is CC(=O)SC(=C(c1ccccc1)c1ccccc1)C1C(C)(C)C1(C)C.
What is the InChIKey of S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate?
The InChIKey is SBVKWSWQGBQGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26OS/c1-16(24)25-20(21-22(2,3)23(21,4)5)19(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,21H,1-5H3.
What are the key properties of S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate?
S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate has a molecular weight of 350.53 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,2-diphenyl-1-(2,2,3,3-tetramethylcyclopropyl)ethenyl] ethanethioate is sourced from PubChem (CID 101491359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).