5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one

C11H10O2S — CID 5325419

IUPAC5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one
SMILESCc1ccc(-c2csc(=O)o2)c(C)c1
InChIInChI=1S/C11H10O2S/c1-7-3-4-9(8(2)5-7)10-6-14-11(12)13-10/h3-6H,1-2H3
InChIKeyWEIHHNSSTNBFMK-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.99
Rot. Bonds1

About 5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one

5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one (PubChem CID 5325419) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one
PubChem CID5325419
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one
SMILESCc1ccc(-c2csc(=O)o2)c(C)c1
InChIInChI=1S/C11H10O2S/c1-7-3-4-9(8(2)5-7)10-6-14-11(12)13-10/h3-6H,1-2H3
InChIKeyWEIHHNSSTNBFMK-UHFFFAOYSA-N
XLogP2.99
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one?
The IUPAC name of 5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one (CID 5325419) is 5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one?
The canonical SMILES for 5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one is Cc1ccc(-c2csc(=O)o2)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one?
The InChIKey is WEIHHNSSTNBFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-7-3-4-9(8(2)5-7)10-6-14-11(12)13-10/h3-6H,1-2H3.
What are the key properties of 5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one?
5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one has a molecular weight of 206.27 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-1,3-oxathiol-2-one is sourced from PubChem (CID 5325419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).