5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane

C17H22S2 — CID 134109533

IUPAC5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane
SMILESC#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1C
InChIInChI=1S/C17H22S2/c1-6-13-7-8-14(9-12(13)2)16-18-10-15(11-19-16)17(3,4)5/h1,7-9,15-16H,10-11H2,2-5H3
InChIKeySVFUVMYNIMVAHE-UHFFFAOYSA-N
MW290.50 g/mol
LogP5.12
Rot. Bonds1

About 5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane

5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane (PubChem CID 134109533) has the molecular formula C17H22S2 and a molecular weight of 290.50 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane.

Molecular Properties

Compound Name5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane
PubChem CID134109533
Molecular FormulaC17H22S2
Molecular Weight290.50 g/mol
Exact Mass290.12
IUPAC Name5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane
SMILESC#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1C
InChIInChI=1S/C17H22S2/c1-6-13-7-8-14(9-12(13)2)16-18-10-15(11-19-16)17(3,4)5/h1,7-9,15-16H,10-11H2,2-5H3
InChIKeySVFUVMYNIMVAHE-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane?
The IUPAC name of 5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane (CID 134109533) is 5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane.
What is the SMILES notation for 5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane?
The canonical SMILES for 5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane is C#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1C.
What is the InChIKey of 5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane?
The InChIKey is SVFUVMYNIMVAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22S2/c1-6-13-7-8-14(9-12(13)2)16-18-10-15(11-19-16)17(3,4)5/h1,7-9,15-16H,10-11H2,2-5H3.
What are the key properties of 5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane?
5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane has a molecular weight of 290.50 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane is sourced from PubChem (CID 134109533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).