4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide

C16H23ClO3S — CID 167809653

IUPAC4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide
SMILESCC(C)(C)c1cccc(OCC2CCS(=O)(=O)CC2)c1Cl
InChIInChI=1S/C16H23ClO3S/c1-16(2,3)13-5-4-6-14(15(13)17)20-11-12-7-9-21(18,19)10-8-12/h4-6,12H,7-11H2,1-3H3
InChIKeyCXGBZZVFBQWXKC-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.84
Rot. Bonds3

About 4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide

4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide (PubChem CID 167809653) has the molecular formula C16H23ClO3S and a molecular weight of 330.88 g/mol. Its IUPAC name is 4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide
PubChem CID167809653
Molecular FormulaC16H23ClO3S
Molecular Weight330.88 g/mol
Exact Mass330.11
IUPAC Name4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide
SMILESCC(C)(C)c1cccc(OCC2CCS(=O)(=O)CC2)c1Cl
InChIInChI=1S/C16H23ClO3S/c1-16(2,3)13-5-4-6-14(15(13)17)20-11-12-7-9-21(18,19)10-8-12/h4-6,12H,7-11H2,1-3H3
InChIKeyCXGBZZVFBQWXKC-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(3-tert-butyl-2-chlorophenoxy)methyl]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-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide (CID 167809653) is 4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide is CC(C)(C)c1cccc(OCC2CCS(=O)(=O)CC2)c1Cl.
What is the InChIKey of 4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide?
The InChIKey is CXGBZZVFBQWXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3S/c1-16(2,3)13-5-4-6-14(15(13)17)20-11-12-7-9-21(18,19)10-8-12/h4-6,12H,7-11H2,1-3H3.
What are the key properties of 4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide?
4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide has a molecular weight of 330.88 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-2-chlorophenoxy)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 167809653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).