3-ethylsulfinyl-2-methyl-3H-azepine

C9H13NOS — CID 130310485

IUPAC3-ethylsulfinyl-2-methyl-3H-azepine
SMILESCCS(=O)C1C=CC=CN=C1C
InChIInChI=1S/C9H13NOS/c1-3-12(11)9-6-4-5-7-10-8(9)2/h4-7,9H,3H2,1-2H3
InChIKeyYYMPAFZHBWTUGQ-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.67
Rot. Bonds2

About 3-ethylsulfinyl-2-methyl-3H-azepine

3-ethylsulfinyl-2-methyl-3H-azepine (PubChem CID 130310485) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 3-ethylsulfinyl-2-methyl-3H-azepine.

Molecular Properties

Compound Name3-ethylsulfinyl-2-methyl-3H-azepine
PubChem CID130310485
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name3-ethylsulfinyl-2-methyl-3H-azepine
SMILESCCS(=O)C1C=CC=CN=C1C
InChIInChI=1S/C9H13NOS/c1-3-12(11)9-6-4-5-7-10-8(9)2/h4-7,9H,3H2,1-2H3
InChIKeyYYMPAFZHBWTUGQ-UHFFFAOYSA-N
XLogP1.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfinyl-2-methyl-3H-azepine?
The IUPAC name of 3-ethylsulfinyl-2-methyl-3H-azepine (CID 130310485) is 3-ethylsulfinyl-2-methyl-3H-azepine.
What is the SMILES notation for 3-ethylsulfinyl-2-methyl-3H-azepine?
The canonical SMILES for 3-ethylsulfinyl-2-methyl-3H-azepine is CCS(=O)C1C=CC=CN=C1C.
What is the InChIKey of 3-ethylsulfinyl-2-methyl-3H-azepine?
The InChIKey is YYMPAFZHBWTUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-3-12(11)9-6-4-5-7-10-8(9)2/h4-7,9H,3H2,1-2H3.
What are the key properties of 3-ethylsulfinyl-2-methyl-3H-azepine?
3-ethylsulfinyl-2-methyl-3H-azepine has a molecular weight of 183.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinyl-2-methyl-3H-azepine is sourced from PubChem (CID 130310485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).