2-(3-methoxypropylsulfanyl)cyclooctan-1-amine

C12H25NOS — CID 64627063

IUPAC2-(3-methoxypropylsulfanyl)cyclooctan-1-amine
SMILESCOCCCSC1CCCCCCC1N
InChIInChI=1S/C12H25NOS/c1-14-9-6-10-15-12-8-5-3-2-4-7-11(12)13/h11-12H,2-10,13H2,1H3
InChIKeyQMKNCSWTWJFZIQ-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.81
Rot. Bonds5

About 2-(3-methoxypropylsulfanyl)cyclooctan-1-amine

2-(3-methoxypropylsulfanyl)cyclooctan-1-amine (PubChem CID 64627063) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)cyclooctan-1-amine.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)cyclooctan-1-amine
PubChem CID64627063
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name2-(3-methoxypropylsulfanyl)cyclooctan-1-amine
SMILESCOCCCSC1CCCCCCC1N
InChIInChI=1S/C12H25NOS/c1-14-9-6-10-15-12-8-5-3-2-4-7-11(12)13/h11-12H,2-10,13H2,1H3
InChIKeyQMKNCSWTWJFZIQ-UHFFFAOYSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methoxypropylsulfanyl)cyclooctan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfanyl)cyclooctan-1-amine?
The IUPAC name of 2-(3-methoxypropylsulfanyl)cyclooctan-1-amine (CID 64627063) is 2-(3-methoxypropylsulfanyl)cyclooctan-1-amine.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)cyclooctan-1-amine?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)cyclooctan-1-amine is COCCCSC1CCCCCCC1N.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)cyclooctan-1-amine?
The InChIKey is QMKNCSWTWJFZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-14-9-6-10-15-12-8-5-3-2-4-7-11(12)13/h11-12H,2-10,13H2,1H3.
What are the key properties of 2-(3-methoxypropylsulfanyl)cyclooctan-1-amine?
2-(3-methoxypropylsulfanyl)cyclooctan-1-amine has a molecular weight of 231.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)cyclooctan-1-amine is sourced from PubChem (CID 64627063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).