N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine

C13H25NOS — CID 62990713

IUPACN-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine
SMILESC1CCC(NCCSC2CCOCC2)CC1
InChIInChI=1S/C13H25NOS/c1-2-4-12(5-3-1)14-8-11-16-13-6-9-15-10-7-13/h12-14H,1-11H2
InChIKeyGMQLHTHOCLRLRP-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.82
Rot. Bonds5

About N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine

N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine (PubChem CID 62990713) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine
PubChem CID62990713
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC NameN-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine
SMILESC1CCC(NCCSC2CCOCC2)CC1
InChIInChI=1S/C13H25NOS/c1-2-4-12(5-3-1)14-8-11-16-13-6-9-15-10-7-13/h12-14H,1-11H2
InChIKeyGMQLHTHOCLRLRP-UHFFFAOYSA-N
XLogP2.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine 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 N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine?
The IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine (CID 62990713) is N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine.
What is the SMILES notation for N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine?
The canonical SMILES for N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine is C1CCC(NCCSC2CCOCC2)CC1.
What is the InChIKey of N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine?
The InChIKey is GMQLHTHOCLRLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-2-4-12(5-3-1)14-8-11-16-13-6-9-15-10-7-13/h12-14H,1-11H2.
What are the key properties of N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine?
N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine has a molecular weight of 243.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-ylsulfanyl)ethyl]cyclohexanamine is sourced from PubChem (CID 62990713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).