S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

C17H22OS3 — CID 22670216

IUPACS-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(c2ccc(C(C)(C)C)cc2)S1
InChIInChI=1S/C17H22OS3/c1-5-15(18)19-10-14-11-20-16(21-14)12-6-8-13(9-7-12)17(2,3)4/h5-9,14,16H,1,10-11H2,2-4H3
InChIKeyWTWXTWPIZLQLON-UHFFFAOYSA-N
MW338.56 g/mol
LogP5.28
Rot. Bonds4

About S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22670216) has the molecular formula C17H22OS3 and a molecular weight of 338.56 g/mol. Its IUPAC name is S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
PubChem CID22670216
Molecular FormulaC17H22OS3
Molecular Weight338.56 g/mol
Exact Mass338.08
IUPAC NameS-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(c2ccc(C(C)(C)C)cc2)S1
InChIInChI=1S/C17H22OS3/c1-5-15(18)19-10-14-11-20-16(21-14)12-6-8-13(9-7-12)17(2,3)4/h5-9,14,16H,1,10-11H2,2-4H3
InChIKeyWTWXTWPIZLQLON-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 22670216) is S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(c2ccc(C(C)(C)C)cc2)S1.
What is the InChIKey of S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The InChIKey is WTWXTWPIZLQLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OS3/c1-5-15(18)19-10-14-11-20-16(21-14)12-6-8-13(9-7-12)17(2,3)4/h5-9,14,16H,1,10-11H2,2-4H3.
What are the key properties of S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 338.56 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22670216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).