N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine

C15H27NS2 — CID 106654169

IUPACN-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCC1)C1SCCSC1CC
InChIInChI=1S/C15H27NS2/c1-3-13-15(18-11-10-17-13)14(16-4-2)12-8-6-5-7-9-12/h8,13-16H,3-7,9-11H2,1-2H3
InChIKeyBRFABJMQVOFQQZ-UHFFFAOYSA-N
MW285.52 g/mol
LogP4.09
Rot. Bonds5

About N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine

N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 106654169) has the molecular formula C15H27NS2 and a molecular weight of 285.52 g/mol. Its IUPAC name is N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine
PubChem CID106654169
Molecular FormulaC15H27NS2
Molecular Weight285.52 g/mol
Exact Mass285.16
IUPAC NameN-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCC1)C1SCCSC1CC
InChIInChI=1S/C15H27NS2/c1-3-13-15(18-11-10-17-13)14(16-4-2)12-8-6-5-7-9-12/h8,13-16H,3-7,9-11H2,1-2H3
InChIKeyBRFABJMQVOFQQZ-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 106654173
N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 106654161
N-[cyclobutyl(cyclohexen-1-yl)methyl]ethanamine
CID 62079771
N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 115387979
N-[cyclohepten-1-yl-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 66477455
N-[cyclohexen-1-yl(oxolan-2-yl)methyl]ethanamine
CID 62078329
N-[(3-ethyl-1,4-dithian-2-yl)-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 115388066
N-[(3-ethyl-1,4-dithian-2-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 115388086
N-[cyclohexen-1-yl-[2-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 106657478
N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1H-inden-2-yl)methyl]ethanamine
CID 106653336
N-[cycloocten-1-yl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 106654312
N-[cyclopenten-1-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001196

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine (CID 106654169) is N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine is CCNC(C1=CCCCC1)C1SCCSC1CC.
What is the InChIKey of N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is BRFABJMQVOFQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS2/c1-3-13-15(18-11-10-17-13)14(16-4-2)12-8-6-5-7-9-12/h8,13-16H,3-7,9-11H2,1-2H3.
What are the key properties of N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine?
N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 285.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 106654169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).