2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane

C12H16OS — CID 86758194

IUPAC2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane
SMILESCc1ccc(C2(C)OCC(C)S2)cc1
InChIInChI=1S/C12H16OS/c1-9-4-6-11(7-5-9)12(3)13-8-10(2)14-12/h4-7,10H,8H2,1-3H3
InChIKeyCXKBRNNIOONIFH-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.32
Rot. Bonds1

About 2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane

2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane (PubChem CID 86758194) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane.

Molecular Properties

Compound Name2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane
PubChem CID86758194
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane
SMILESCc1ccc(C2(C)OCC(C)S2)cc1
InChIInChI=1S/C12H16OS/c1-9-4-6-11(7-5-9)12(3)13-8-10(2)14-12/h4-7,10H,8H2,1-3H3
InChIKeyCXKBRNNIOONIFH-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane 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 2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane?
The IUPAC name of 2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane (CID 86758194) is 2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane.
What is the SMILES notation for 2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane?
The canonical SMILES for 2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane is Cc1ccc(C2(C)OCC(C)S2)cc1.
What is the InChIKey of 2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane?
The InChIKey is CXKBRNNIOONIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-9-4-6-11(7-5-9)12(3)13-8-10(2)14-12/h4-7,10H,8H2,1-3H3.
What are the key properties of 2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane?
2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane has a molecular weight of 208.33 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-(4-methylphenyl)-1,3-oxathiolane is sourced from PubChem (CID 86758194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).