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

C14H20O3S — CID 126561186

IUPAC4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide
SMILESCc1cc(C)cc(OCC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H20O3S/c1-11-7-12(2)9-14(8-11)17-10-13-3-5-18(15,16)6-4-13/h7-9,13H,3-6,10H2,1-2H3
InChIKeyBQHQJQHUIMMZQW-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.51
Rot. Bonds3

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

4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide (PubChem CID 126561186) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide
PubChem CID126561186
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide
SMILESCc1cc(C)cc(OCC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H20O3S/c1-11-7-12(2)9-14(8-11)17-10-13-3-5-18(15,16)6-4-13/h7-9,13H,3-6,10H2,1-2H3
InChIKeyBQHQJQHUIMMZQW-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexylmethoxy)-5-methylaniline
CID 112648470
3-(cyclobutylmethoxy)-5-methylphenol
CID 107679985
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
1-(cyclohexylmethoxy)-3-methyl-5-propoxybenzene
CID 69097440
13-[(1,1-dioxothian-4-yl)methoxy]-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde
CID 118629929
3-N-(1,1-dioxothian-4-yl)-5-methylbenzene-1,3-diamine
CID 112647228
4-(1,2,3,4-tetrahydroquinolin-6-yloxymethyl)thiane 1,1-dioxide
CID 115075338
4-(1,2,3,4-tetrahydroquinolin-7-yloxymethyl)thiane 1,1-dioxide
CID 115075515
(2R)-2-[(3,5-dimethylphenoxy)methyl]pyrrolidine
CID 59628765
3-N-(1,1-dioxothian-4-yl)-5-propoxybenzene-1,3-diamine
CID 80730541
4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide
CID 163856837
3-[(3-fluoro-5-methylphenoxy)methyl]azetidine
CID 154815250

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide (CID 126561186) is 4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide is Cc1cc(C)cc(OCC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide?
The InChIKey is BQHQJQHUIMMZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11-7-12(2)9-14(8-11)17-10-13-3-5-18(15,16)6-4-13/h7-9,13H,3-6,10H2,1-2H3.
What are the key properties of 4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide?
4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide has a molecular weight of 268.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenoxy)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 126561186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).