1H-azepine;molecular oxygen;sulfane

C6H9NO2S — CID 175057608

IUPAC1H-azepine;molecular oxygen;sulfane
SMILESC1=CC=CNC=C1.O=O.S
InChIInChI=1S/C6H7N.O2.H2S/c1-2-4-6-7-5-3-1;1-2;/h1-7H;;1H2
InChIKeyPASOLQKYLPQNSY-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.35
Rot. Bonds

About 1H-azepine;molecular oxygen;sulfane

1H-azepine;molecular oxygen;sulfane (PubChem CID 175057608) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 1H-azepine;molecular oxygen;sulfane.

Molecular Properties

Compound Name1H-azepine;molecular oxygen;sulfane
PubChem CID175057608
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name1H-azepine;molecular oxygen;sulfane
SMILESC1=CC=CNC=C1.O=O.S
InChIInChI=1S/C6H7N.O2.H2S/c1-2-4-6-7-5-3-1;1-2;/h1-7H;;1H2
InChIKeyPASOLQKYLPQNSY-UHFFFAOYSA-N
XLogP1.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine;molecular oxygen;sulfane?
The IUPAC name of 1H-azepine;molecular oxygen;sulfane (CID 175057608) is 1H-azepine;molecular oxygen;sulfane.
What is the SMILES notation for 1H-azepine;molecular oxygen;sulfane?
The canonical SMILES for 1H-azepine;molecular oxygen;sulfane is C1=CC=CNC=C1.O=O.S.
What is the InChIKey of 1H-azepine;molecular oxygen;sulfane?
The InChIKey is PASOLQKYLPQNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.O2.H2S/c1-2-4-6-7-5-3-1;1-2;/h1-7H;;1H2.
What are the key properties of 1H-azepine;molecular oxygen;sulfane?
1H-azepine;molecular oxygen;sulfane has a molecular weight of 159.21 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;molecular oxygen;sulfane is sourced from PubChem (CID 175057608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).