2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine

C8H14INS — CID 67851466

IUPAC2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCSC1=NC(CI)CCCC1
InChIInChI=1S/C8H14INS/c1-11-8-5-3-2-4-7(6-9)10-8/h7H,2-6H2,1H3
InChIKeyHZALTGMEYUBJKP-UHFFFAOYSA-N
MW283.18 g/mol
LogP3.13
Rot. Bonds1

About 2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine

2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 67851466) has the molecular formula C8H14INS and a molecular weight of 283.18 g/mol. Its IUPAC name is 2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID67851466
Molecular FormulaC8H14INS
Molecular Weight283.18 g/mol
Exact Mass282.99
IUPAC Name2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCSC1=NC(CI)CCCC1
InChIInChI=1S/C8H14INS/c1-11-8-5-3-2-4-7(6-9)10-8/h7H,2-6H2,1H3
InChIKeyHZALTGMEYUBJKP-UHFFFAOYSA-N
XLogP3.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine (CID 67851466) is 2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine is CSC1=NC(CI)CCCC1.
What is the InChIKey of 2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is HZALTGMEYUBJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14INS/c1-11-8-5-3-2-4-7(6-9)10-8/h7H,2-6H2,1H3.
What are the key properties of 2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine?
2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 283.18 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-7-methylsulfanyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 67851466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).