2-phenylsulfanyl-3H-azepine

C12H11NS — CID 134989570

IUPAC2-phenylsulfanyl-3H-azepine
SMILESC1=CCC(Sc2ccccc2)=NC=C1
InChIInChI=1S/C12H11NS/c1-3-7-11(8-4-1)14-12-9-5-2-6-10-13-12/h1-8,10H,9H2
InChIKeyYBYOZAANNFDIBQ-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.65
Rot. Bonds1

About 2-phenylsulfanyl-3H-azepine

2-phenylsulfanyl-3H-azepine (PubChem CID 134989570) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-phenylsulfanyl-3H-azepine.

Molecular Properties

Compound Name2-phenylsulfanyl-3H-azepine
PubChem CID134989570
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name2-phenylsulfanyl-3H-azepine
SMILESC1=CCC(Sc2ccccc2)=NC=C1
InChIInChI=1S/C12H11NS/c1-3-7-11(8-4-1)14-12-9-5-2-6-10-13-12/h1-8,10H,9H2
InChIKeyYBYOZAANNFDIBQ-UHFFFAOYSA-N
XLogP3.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 135218682
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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-3H-azepine?
The IUPAC name of 2-phenylsulfanyl-3H-azepine (CID 134989570) is 2-phenylsulfanyl-3H-azepine.
What is the SMILES notation for 2-phenylsulfanyl-3H-azepine?
The canonical SMILES for 2-phenylsulfanyl-3H-azepine is C1=CCC(Sc2ccccc2)=NC=C1.
What is the InChIKey of 2-phenylsulfanyl-3H-azepine?
The InChIKey is YBYOZAANNFDIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c1-3-7-11(8-4-1)14-12-9-5-2-6-10-13-12/h1-8,10H,9H2.
What are the key properties of 2-phenylsulfanyl-3H-azepine?
2-phenylsulfanyl-3H-azepine has a molecular weight of 201.29 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-3H-azepine is sourced from PubChem (CID 134989570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).