2-methyl-5-thiophen-2-yl-1,4-oxazepane

C10H15NOS — CID 83218118

IUPAC2-methyl-5-thiophen-2-yl-1,4-oxazepane
SMILESCC1CNC(c2cccs2)CCO1
InChIInChI=1S/C10H15NOS/c1-8-7-11-9(4-5-12-8)10-3-2-6-13-10/h2-3,6,8-9,11H,4-5,7H2,1H3
InChIKeyJNONBASXQZPEIF-UHFFFAOYSA-N
MW197.30 g/mol
LogP2.19
Rot. Bonds1

About 2-methyl-5-thiophen-2-yl-1,4-oxazepane

2-methyl-5-thiophen-2-yl-1,4-oxazepane (PubChem CID 83218118) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 2-methyl-5-thiophen-2-yl-1,4-oxazepane.

Molecular Properties

Compound Name2-methyl-5-thiophen-2-yl-1,4-oxazepane
PubChem CID83218118
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name2-methyl-5-thiophen-2-yl-1,4-oxazepane
SMILESCC1CNC(c2cccs2)CCO1
InChIInChI=1S/C10H15NOS/c1-8-7-11-9(4-5-12-8)10-3-2-6-13-10/h2-3,6,8-9,11H,4-5,7H2,1H3
InChIKeyJNONBASXQZPEIF-UHFFFAOYSA-N
XLogP2.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-thiophen-2-yl-1,4-oxazepane?
The IUPAC name of 2-methyl-5-thiophen-2-yl-1,4-oxazepane (CID 83218118) is 2-methyl-5-thiophen-2-yl-1,4-oxazepane.
What is the SMILES notation for 2-methyl-5-thiophen-2-yl-1,4-oxazepane?
The canonical SMILES for 2-methyl-5-thiophen-2-yl-1,4-oxazepane is CC1CNC(c2cccs2)CCO1.
What is the InChIKey of 2-methyl-5-thiophen-2-yl-1,4-oxazepane?
The InChIKey is JNONBASXQZPEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-8-7-11-9(4-5-12-8)10-3-2-6-13-10/h2-3,6,8-9,11H,4-5,7H2,1H3.
What are the key properties of 2-methyl-5-thiophen-2-yl-1,4-oxazepane?
2-methyl-5-thiophen-2-yl-1,4-oxazepane has a molecular weight of 197.30 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-thiophen-2-yl-1,4-oxazepane is sourced from PubChem (CID 83218118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).