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

C13H19NO2S — CID 66232409

IUPAC5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide
SMILESCc1ccc(C2CS(=O)(=O)CCC(C)N2)cc1
InChIInChI=1S/C13H19NO2S/c1-10-3-5-12(6-4-10)13-9-17(15,16)8-7-11(2)14-13/h3-6,11,13-14H,7-9H2,1-2H3
InChIKeyDYJALCHJWBHEIX-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.83
Rot. Bonds1

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

5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 66232409) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide
PubChem CID66232409
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide
SMILESCc1ccc(C2CS(=O)(=O)CCC(C)N2)cc1
InChIInChI=1S/C13H19NO2S/c1-10-3-5-12(6-4-10)13-9-17(15,16)8-7-11(2)14-13/h3-6,11,13-14H,7-9H2,1-2H3
InChIKeyDYJALCHJWBHEIX-UHFFFAOYSA-N
XLogP1.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide (CID 66232409) is 5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide is Cc1ccc(C2CS(=O)(=O)CCC(C)N2)cc1.
What is the InChIKey of 5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is DYJALCHJWBHEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-3-5-12(6-4-10)13-9-17(15,16)8-7-11(2)14-13/h3-6,11,13-14H,7-9H2,1-2H3.
What are the key properties of 5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide?
5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 253.37 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66232409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).