1-(disulfanyl)-N,N-dimethylazepan-4-amine

C8H18N2S2 — CID 170083940

IUPAC1-(disulfanyl)-N,N-dimethylazepan-4-amine
SMILESCN(C)C1CCCN(SS)CC1
InChIInChI=1S/C8H18N2S2/c1-9(2)8-4-3-6-10(12-11)7-5-8/h8,11H,3-7H2,1-2H3
InChIKeyQZUVIIQKGADELS-UHFFFAOYSA-N
MW206.38 g/mol
LogP1.90
Rot. Bonds2

About 1-(disulfanyl)-N,N-dimethylazepan-4-amine

1-(disulfanyl)-N,N-dimethylazepan-4-amine (PubChem CID 170083940) has the molecular formula C8H18N2S2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 1-(disulfanyl)-N,N-dimethylazepan-4-amine.

Molecular Properties

Compound Name1-(disulfanyl)-N,N-dimethylazepan-4-amine
PubChem CID170083940
Molecular FormulaC8H18N2S2
Molecular Weight206.38 g/mol
Exact Mass206.09
IUPAC Name1-(disulfanyl)-N,N-dimethylazepan-4-amine
SMILESCN(C)C1CCCN(SS)CC1
InChIInChI=1S/C8H18N2S2/c1-9(2)8-4-3-6-10(12-11)7-5-8/h8,11H,3-7H2,1-2H3
InChIKeyQZUVIIQKGADELS-UHFFFAOYSA-N
XLogP1.90
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)-N,N-dimethylazepan-4-amine?
The IUPAC name of 1-(disulfanyl)-N,N-dimethylazepan-4-amine (CID 170083940) is 1-(disulfanyl)-N,N-dimethylazepan-4-amine.
What is the SMILES notation for 1-(disulfanyl)-N,N-dimethylazepan-4-amine?
The canonical SMILES for 1-(disulfanyl)-N,N-dimethylazepan-4-amine is CN(C)C1CCCN(SS)CC1.
What is the InChIKey of 1-(disulfanyl)-N,N-dimethylazepan-4-amine?
The InChIKey is QZUVIIQKGADELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S2/c1-9(2)8-4-3-6-10(12-11)7-5-8/h8,11H,3-7H2,1-2H3.
What are the key properties of 1-(disulfanyl)-N,N-dimethylazepan-4-amine?
1-(disulfanyl)-N,N-dimethylazepan-4-amine has a molecular weight of 206.38 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)-N,N-dimethylazepan-4-amine is sourced from PubChem (CID 170083940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).