4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide

C21H26O4S — CID 67121803

IUPAC4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide
SMILESCOCc1cccc(-c2c(C)cc(OC3CCS(=O)(=O)CC3)cc2C)c1
InChIInChI=1S/C21H26O4S/c1-15-11-20(25-19-7-9-26(22,23)10-8-19)12-16(2)21(15)18-6-4-5-17(13-18)14-24-3/h4-6,11-13,19H,7-10,14H2,1-3H3
InChIKeyXHFCZGHLPAYIMC-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.07
Rot. Bonds5

About 4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide

4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide (PubChem CID 67121803) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is 4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide
PubChem CID67121803
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide
SMILESCOCc1cccc(-c2c(C)cc(OC3CCS(=O)(=O)CC3)cc2C)c1
InChIInChI=1S/C21H26O4S/c1-15-11-20(25-19-7-9-26(22,23)10-8-19)12-16(2)21(15)18-6-4-5-17(13-18)14-24-3/h4-6,11-13,19H,7-10,14H2,1-3H3
InChIKeyXHFCZGHLPAYIMC-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide 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 4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide?
The IUPAC name of 4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide (CID 67121803) is 4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide.
What is the SMILES notation for 4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide?
The canonical SMILES for 4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide is COCc1cccc(-c2c(C)cc(OC3CCS(=O)(=O)CC3)cc2C)c1.
What is the InChIKey of 4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide?
The InChIKey is XHFCZGHLPAYIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4S/c1-15-11-20(25-19-7-9-26(22,23)10-8-19)12-16(2)21(15)18-6-4-5-17(13-18)14-24-3/h4-6,11-13,19H,7-10,14H2,1-3H3.
What are the key properties of 4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide?
4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide has a molecular weight of 374.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide is sourced from PubChem (CID 67121803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).