3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine

C10H16N2OS — CID 5217432

IUPAC3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine
SMILESCSCCc1noc2c1CCCCN2
InChIInChI=1S/C10H16N2OS/c1-14-7-5-9-8-4-2-3-6-11-10(8)13-12-9/h11H,2-7H2,1H3
InChIKeyOQQNNWOOASAXCH-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.33
Rot. Bonds3

About 3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine

3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine (PubChem CID 5217432) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine
PubChem CID5217432
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine
SMILESCSCCc1noc2c1CCCCN2
InChIInChI=1S/C10H16N2OS/c1-14-7-5-9-8-4-2-3-6-11-10(8)13-12-9/h11H,2-7H2,1H3
InChIKeyOQQNNWOOASAXCH-UHFFFAOYSA-N
XLogP2.33
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine?
The IUPAC name of 3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine (CID 5217432) is 3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine.
What is the SMILES notation for 3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine?
The canonical SMILES for 3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine is CSCCc1noc2c1CCCCN2.
What is the InChIKey of 3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine?
The InChIKey is OQQNNWOOASAXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-14-7-5-9-8-4-2-3-6-11-10(8)13-12-9/h11H,2-7H2,1H3.
What are the key properties of 3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine?
3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine has a molecular weight of 212.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-b]azepine is sourced from PubChem (CID 5217432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).