2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine

C7H13NS — CID 70439096

IUPAC2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine
SMILESCSC1CCCC=CN1
InChIInChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8-7/h4,6-8H,2-3,5H2,1H3
InChIKeyXFCKRPIOVRJJHB-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.96
Rot. Bonds1

About 2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine

2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine (PubChem CID 70439096) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine.

Molecular Properties

Compound Name2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine
PubChem CID70439096
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine
SMILESCSC1CCCC=CN1
InChIInChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8-7/h4,6-8H,2-3,5H2,1H3
InChIKeyXFCKRPIOVRJJHB-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine?
The IUPAC name of 2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine (CID 70439096) is 2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine.
What is the SMILES notation for 2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine?
The canonical SMILES for 2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine is CSC1CCCC=CN1.
What is the InChIKey of 2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine?
The InChIKey is XFCKRPIOVRJJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8-7/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine?
2-methylsulfanyl-2,3,4,5-tetrahydro-1H-azepine has a molecular weight of 143.25 g/mol, XLogP of 1.96, 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-tetrahydro-1H-azepine is sourced from PubChem (CID 70439096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).