2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran

C16H26S2 — CID 70558110

IUPAC2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran
SMILESC=CCSC1=CC(C(C)(C)C)SC(C(C)(C)C)=C1
InChIInChI=1S/C16H26S2/c1-8-9-17-12-10-13(15(2,3)4)18-14(11-12)16(5,6)7/h8,10-11,13H,1,9H2,2-7H3
InChIKeyZKGSTECHEJVKQK-UHFFFAOYSA-N
MW282.52 g/mol
LogP5.88
Rot. Bonds3

About 2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran

2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran (PubChem CID 70558110) has the molecular formula C16H26S2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran.

Molecular Properties

Compound Name2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran
PubChem CID70558110
Molecular FormulaC16H26S2
Molecular Weight282.52 g/mol
Exact Mass282.15
IUPAC Name2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran
SMILESC=CCSC1=CC(C(C)(C)C)SC(C(C)(C)C)=C1
InChIInChI=1S/C16H26S2/c1-8-9-17-12-10-13(15(2,3)4)18-14(11-12)16(5,6)7/h8,10-11,13H,1,9H2,2-7H3
InChIKeyZKGSTECHEJVKQK-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.52
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran?
The IUPAC name of 2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran (CID 70558110) is 2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran.
What is the SMILES notation for 2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran?
The canonical SMILES for 2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran is C=CCSC1=CC(C(C)(C)C)SC(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran?
The InChIKey is ZKGSTECHEJVKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S2/c1-8-9-17-12-10-13(15(2,3)4)18-14(11-12)16(5,6)7/h8,10-11,13H,1,9H2,2-7H3.
What are the key properties of 2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran?
2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran has a molecular weight of 282.52 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-prop-2-enylsulfanyl-2H-thiopyran is sourced from PubChem (CID 70558110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).