5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide

C15H23NO2S — CID 66232404

IUPAC5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CC(c2ccc(OC(C)C)cc2)N1
InChIInChI=1S/C15H23NO2S/c1-11(2)18-14-6-4-13(5-7-14)15-10-19(17)9-8-12(3)16-15/h4-7,11-12,15-16H,8-10H2,1-3H3
InChIKeyTWWXXWYTUDUHOP-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.65
Rot. Bonds3

About 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide

5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide (PubChem CID 66232404) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide
PubChem CID66232404
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CC(c2ccc(OC(C)C)cc2)N1
InChIInChI=1S/C15H23NO2S/c1-11(2)18-14-6-4-13(5-7-14)15-10-19(17)9-8-12(3)16-15/h4-7,11-12,15-16H,8-10H2,1-3H3
InChIKeyTWWXXWYTUDUHOP-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.65
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-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide?
The IUPAC name of 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide (CID 66232404) is 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide.
What is the SMILES notation for 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide?
The canonical SMILES for 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide is CC1CCS(=O)CC(c2ccc(OC(C)C)cc2)N1.
What is the InChIKey of 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide?
The InChIKey is TWWXXWYTUDUHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11(2)18-14-6-4-13(5-7-14)15-10-19(17)9-8-12(3)16-15/h4-7,11-12,15-16H,8-10H2,1-3H3.
What are the key properties of 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide?
5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide has a molecular weight of 281.42 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66232404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).