3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide

C14H21NO3S — CID 66226419

IUPAC3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCOc1ccc(C)cc1C1CS(=O)(=O)CC(C)CN1
InChIInChI=1S/C14H21NO3S/c1-10-4-5-14(18-3)12(6-10)13-9-19(16,17)8-11(2)7-15-13/h4-6,11,13,15H,7-9H2,1-3H3
InChIKeyZPFNWXUUEGIOEC-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.70
Rot. Bonds2

About 3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide

3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 66226419) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID66226419
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCOc1ccc(C)cc1C1CS(=O)(=O)CC(C)CN1
InChIInChI=1S/C14H21NO3S/c1-10-4-5-14(18-3)12(6-10)13-9-19(16,17)8-11(2)7-15-13/h4-6,11,13,15H,7-9H2,1-3H3
InChIKeyZPFNWXUUEGIOEC-UHFFFAOYSA-N
XLogP1.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide (CID 66226419) is 3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide is COc1ccc(C)cc1C1CS(=O)(=O)CC(C)CN1.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is ZPFNWXUUEGIOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10-4-5-14(18-3)12(6-10)13-9-19(16,17)8-11(2)7-15-13/h4-6,11,13,15H,7-9H2,1-3H3.
What are the key properties of 3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide?
3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 283.39 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66226419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).