2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one

C17H22O3S — CID 3281230

IUPAC2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(C(C)(C)C)cc1SC1CC(=O)C2OCC1O2
InChIInChI=1S/C17H22O3S/c1-10-5-6-11(17(2,3)4)7-14(10)21-15-8-12(18)16-19-9-13(15)20-16/h5-7,13,15-16H,8-9H2,1-4H3
InChIKeyMKGHGRHUWHPWPR-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.47
Rot. Bonds2

About 2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one

2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 3281230) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID3281230
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(C(C)(C)C)cc1SC1CC(=O)C2OCC1O2
InChIInChI=1S/C17H22O3S/c1-10-5-6-11(17(2,3)4)7-14(10)21-15-8-12(18)16-19-9-13(15)20-16/h5-7,13,15-16H,8-9H2,1-4H3
InChIKeyMKGHGRHUWHPWPR-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one 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-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 3281230) is 2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is Cc1ccc(C(C)(C)C)cc1SC1CC(=O)C2OCC1O2.
What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is MKGHGRHUWHPWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-10-5-6-11(17(2,3)4)7-14(10)21-15-8-12(18)16-19-9-13(15)20-16/h5-7,13,15-16H,8-9H2,1-4H3.
What are the key properties of 2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 306.43 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 3281230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).