2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine

C7H13NS — CID 70439094

IUPAC2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine
SMILESCSC1CCC=CCN1
InChIInChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8-7/h2,4,7-8H,3,5-6H2,1H3
InChIKeyDBDQQWPGDDVZAF-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.62
Rot. Bonds1

About 2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine

2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 70439094) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine
PubChem CID70439094
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine
SMILESCSC1CCC=CCN1
InChIInChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8-7/h2,4,7-8H,3,5-6H2,1H3
InChIKeyDBDQQWPGDDVZAF-UHFFFAOYSA-N
XLogP1.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.62
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-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine (CID 70439094) is 2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine is CSC1CCC=CCN1.
What is the InChIKey of 2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is DBDQQWPGDDVZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8-7/h2,4,7-8H,3,5-6H2,1H3.
What are the key properties of 2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine?
2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 143.25 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 70439094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).