N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C9H18N2S — CID 79504553

IUPACN-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCSCCNC1=NCCCCC1
InChIInChI=1S/C9H18N2S/c1-12-8-7-11-9-5-3-2-4-6-10-9/h2-8H2,1H3,(H,10,11)
InChIKeySQFWFIBHHUYFJU-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.91
Rot. Bonds3

About N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79504553) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79504553
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC NameN-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCSCCNC1=NCCCCC1
InChIInChI=1S/C9H18N2S/c1-12-8-7-11-9-5-3-2-4-6-10-9/h2-8H2,1H3,(H,10,11)
InChIKeySQFWFIBHHUYFJU-UHFFFAOYSA-N
XLogP1.91
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79504553) is N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CSCCNC1=NCCCCC1.
What is the InChIKey of N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is SQFWFIBHHUYFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-12-8-7-11-9-5-3-2-4-6-10-9/h2-8H2,1H3,(H,10,11).
What are the key properties of N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 186.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79504553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).