2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine

C11H19NS — CID 67912947

IUPAC2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine
SMILESCSC1CCCC2C=CCCC2N1
InChIInChI=1S/C11H19NS/c1-13-11-8-4-6-9-5-2-3-7-10(9)12-11/h2,5,9-12H,3-4,6-8H2,1H3
InChIKeyFOEDQKNOJOSKPD-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.78
Rot. Bonds1

About 2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine

2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine (PubChem CID 67912947) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine.

Molecular Properties

Compound Name2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine
PubChem CID67912947
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine
SMILESCSC1CCCC2C=CCCC2N1
InChIInChI=1S/C11H19NS/c1-13-11-8-4-6-9-5-2-3-7-10(9)12-11/h2,5,9-12H,3-4,6-8H2,1H3
InChIKeyFOEDQKNOJOSKPD-UHFFFAOYSA-N
XLogP2.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine?
The IUPAC name of 2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine (CID 67912947) is 2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine.
What is the SMILES notation for 2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine?
The canonical SMILES for 2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine is CSC1CCCC2C=CCCC2N1.
What is the InChIKey of 2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine?
The InChIKey is FOEDQKNOJOSKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-13-11-8-4-6-9-5-2-3-7-10(9)12-11/h2,5,9-12H,3-4,6-8H2,1H3.
What are the key properties of 2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine?
2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine has a molecular weight of 197.35 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine is sourced from PubChem (CID 67912947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).