3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide

C13H19NO3S — CID 66225287

IUPAC3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCOc1ccc(C2CS(=O)(=O)CC(C)CN2)cc1
InChIInChI=1S/C13H19NO3S/c1-10-7-14-13(9-18(15,16)8-10)11-3-5-12(17-2)6-4-11/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyHRQQPIRCCWUDER-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.39
Rot. Bonds2

About 3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide

3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 66225287) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID66225287
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide
SMILESCOc1ccc(C2CS(=O)(=O)CC(C)CN2)cc1
InChIInChI=1S/C13H19NO3S/c1-10-7-14-13(9-18(15,16)8-10)11-3-5-12(17-2)6-4-11/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyHRQQPIRCCWUDER-UHFFFAOYSA-N
XLogP1.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide (CID 66225287) is 3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide is COc1ccc(C2CS(=O)(=O)CC(C)CN2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is HRQQPIRCCWUDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10-7-14-13(9-18(15,16)8-10)11-3-5-12(17-2)6-4-11/h3-6,10,13-14H,7-9H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide?
3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 269.37 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66225287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).