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

C15H23NOS — CID 66231945

IUPAC5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane
SMILESCC1CCSCC(c2ccc(OC(C)C)cc2)N1
InChIInChI=1S/C15H23NOS/c1-11(2)17-14-6-4-13(5-7-14)15-10-18-9-8-12(3)16-15/h4-7,11-12,15-16H,8-10H2,1-3H3
InChIKeyODJHYENLNAEATQ-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.63
Rot. Bonds3

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

5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane (PubChem CID 66231945) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane.

Molecular Properties

Compound Name5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane
PubChem CID66231945
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane
SMILESCC1CCSCC(c2ccc(OC(C)C)cc2)N1
InChIInChI=1S/C15H23NOS/c1-11(2)17-14-6-4-13(5-7-14)15-10-18-9-8-12(3)16-15/h4-7,11-12,15-16H,8-10H2,1-3H3
InChIKeyODJHYENLNAEATQ-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.63
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?
The IUPAC name of 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane (CID 66231945) is 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane.
What is the SMILES notation for 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane?
The canonical SMILES for 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane is CC1CCSCC(c2ccc(OC(C)C)cc2)N1.
What is the InChIKey of 5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane?
The InChIKey is ODJHYENLNAEATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-11(2)17-14-6-4-13(5-7-14)15-10-18-9-8-12(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?
5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane has a molecular weight of 265.42 g/mol, XLogP of 3.63, 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 is sourced from PubChem (CID 66231945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).