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

C16H20S2 — CID 22421021

IUPAC5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane
SMILESC#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1
InChIInChI=1S/C16H20S2/c1-5-12-6-8-13(9-7-12)15-17-10-14(11-18-15)16(2,3)4/h1,6-9,14-15H,10-11H2,2-4H3
InChIKeyHKLYPSSDHPAOJM-UHFFFAOYSA-N
MW276.47 g/mol
LogP4.81
Rot. Bonds1

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

5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane (PubChem CID 22421021) has the molecular formula C16H20S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane.

Molecular Properties

Compound Name5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane
PubChem CID22421021
Molecular FormulaC16H20S2
Molecular Weight276.47 g/mol
Exact Mass276.10
IUPAC Name5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane
SMILESC#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1
InChIInChI=1S/C16H20S2/c1-5-12-6-8-13(9-7-12)15-17-10-14(11-18-15)16(2,3)4/h1,6-9,14-15H,10-11H2,2-4H3
InChIKeyHKLYPSSDHPAOJM-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 54.81
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-ethynylphenyl)-1,3-dithiane?
The IUPAC name of 5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane (CID 22421021) is 5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane.
What is the SMILES notation for 5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane?
The canonical SMILES for 5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane is C#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1.
What is the InChIKey of 5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane?
The InChIKey is HKLYPSSDHPAOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20S2/c1-5-12-6-8-13(9-7-12)15-17-10-14(11-18-15)16(2,3)4/h1,6-9,14-15H,10-11H2,2-4H3.
What are the key properties of 5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane?
5-tert-butyl-2-(4-ethynylphenyl)-1,3-dithiane has a molecular weight of 276.47 g/mol, XLogP of 4.81, 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-ethynylphenyl)-1,3-dithiane is sourced from PubChem (CID 22421021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).