3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine

C8H12N2OS — CID 83871826

IUPAC3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine
SMILESCSc1onc2c1CCNCC2
InChIInChI=1S/C8H12N2OS/c1-12-8-6-2-4-9-5-3-7(6)10-11-8/h9H,2-5H2,1H3
InChIKeyCSAWFDZFOCBGPC-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.08
Rot. Bonds1

About 3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine

3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine (PubChem CID 83871826) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine.

Molecular Properties

Compound Name3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine
PubChem CID83871826
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine
SMILESCSc1onc2c1CCNCC2
InChIInChI=1S/C8H12N2OS/c1-12-8-6-2-4-9-5-3-7(6)10-11-8/h9H,2-5H2,1H3
InChIKeyCSAWFDZFOCBGPC-UHFFFAOYSA-N
XLogP1.08
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine?
The IUPAC name of 3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine (CID 83871826) is 3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine.
What is the SMILES notation for 3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine?
The canonical SMILES for 3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine is CSc1onc2c1CCNCC2.
What is the InChIKey of 3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine?
The InChIKey is CSAWFDZFOCBGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-12-8-6-2-4-9-5-3-7(6)10-11-8/h9H,2-5H2,1H3.
What are the key properties of 3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine?
3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine has a molecular weight of 184.26 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[3,4-d]azepine is sourced from PubChem (CID 83871826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).