O-methyl 8-aminooctanethioate;hydrochloride

C9H20ClNOS — CID 141478789

IUPACO-methyl 8-aminooctanethioate;hydrochloride
SMILESCOC(=S)CCCCCCCN.Cl
InChIInChI=1S/C9H19NOS.ClH/c1-11-9(12)7-5-3-2-4-6-8-10;/h2-8,10H2,1H3;1H
InChIKeyYYEJNYXIELTVRM-UHFFFAOYSA-N
MW225.78 g/mol
LogP2.68
Rot. Bonds7

About O-methyl 8-aminooctanethioate;hydrochloride

O-methyl 8-aminooctanethioate;hydrochloride (PubChem CID 141478789) has the molecular formula C9H20ClNOS and a molecular weight of 225.78 g/mol. Its IUPAC name is O-methyl 8-aminooctanethioate;hydrochloride.

Molecular Properties

Compound NameO-methyl 8-aminooctanethioate;hydrochloride
PubChem CID141478789
Molecular FormulaC9H20ClNOS
Molecular Weight225.78 g/mol
Exact Mass225.10
IUPAC NameO-methyl 8-aminooctanethioate;hydrochloride
SMILESCOC(=S)CCCCCCCN.Cl
InChIInChI=1S/C9H19NOS.ClH/c1-11-9(12)7-5-3-2-4-6-8-10;/h2-8,10H2,1H3;1H
InChIKeyYYEJNYXIELTVRM-UHFFFAOYSA-N
XLogP2.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.78
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of O-methyl 8-aminooctanethioate;hydrochloride?
The IUPAC name of O-methyl 8-aminooctanethioate;hydrochloride (CID 141478789) is O-methyl 8-aminooctanethioate;hydrochloride.
What is the SMILES notation for O-methyl 8-aminooctanethioate;hydrochloride?
The canonical SMILES for O-methyl 8-aminooctanethioate;hydrochloride is COC(=S)CCCCCCCN.Cl.
What is the InChIKey of O-methyl 8-aminooctanethioate;hydrochloride?
The InChIKey is YYEJNYXIELTVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS.ClH/c1-11-9(12)7-5-3-2-4-6-8-10;/h2-8,10H2,1H3;1H.
What are the key properties of O-methyl 8-aminooctanethioate;hydrochloride?
O-methyl 8-aminooctanethioate;hydrochloride has a molecular weight of 225.78 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 8-aminooctanethioate;hydrochloride is sourced from PubChem (CID 141478789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).