1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine

C14H21NO2S2 — CID 104660478

IUPAC1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine
SMILESCOCCOc1ccccc1C(N)C1CSCCS1
InChIInChI=1S/C14H21NO2S2/c1-16-6-7-17-12-5-3-2-4-11(12)14(15)13-10-18-8-9-19-13/h2-5,13-14H,6-10,15H2,1H3
InChIKeyXCLOPAPTCSRCBQ-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.56
Rot. Bonds6

About 1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine

1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine (PubChem CID 104660478) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine.

Molecular Properties

Compound Name1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine
PubChem CID104660478
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine
SMILESCOCCOc1ccccc1C(N)C1CSCCS1
InChIInChI=1S/C14H21NO2S2/c1-16-6-7-17-12-5-3-2-4-11(12)14(15)13-10-18-8-9-19-13/h2-5,13-14H,6-10,15H2,1H3
InChIKeyXCLOPAPTCSRCBQ-UHFFFAOYSA-N
XLogP2.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine 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

[2-(2-methoxyethoxy)phenyl]-(1,4-oxathian-2-yl)methanamine
CID 104660485
N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
CID 105180504
N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine
CID 104660569
(1S)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-amine
CID 104560938
1-[2-(2-methoxyethoxy)phenyl]-3-methylpentan-1-amine
CID 105035323
1-(1,4-dithian-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 79971404
[2-(2-methoxyethoxy)phenyl]-(4-methylmorpholin-2-yl)methanamine
CID 104660396
1-[2-(2-methoxyethoxy)phenyl]-2-propoxyethanamine
CID 104660008
1-[2-(2-methoxyethoxy)phenyl]-3-methylbutan-1-amine
CID 113438261
1-[2-(2-methoxyethoxy)phenyl]-2,3-dimethylbutan-1-amine
CID 105035367
1-[2-(2-methoxyethoxy)phenyl]-2-methylpentan-1-amine
CID 105035286
1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene
CID 104662451

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine?
The IUPAC name of 1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine (CID 104660478) is 1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine.
What is the SMILES notation for 1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine?
The canonical SMILES for 1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine is COCCOc1ccccc1C(N)C1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine?
The InChIKey is XCLOPAPTCSRCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-16-6-7-17-12-5-3-2-4-11(12)14(15)13-10-18-8-9-19-13/h2-5,13-14H,6-10,15H2,1H3.
What are the key properties of 1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine?
1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine has a molecular weight of 299.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-[2-(2-methoxyethoxy)phenyl]methanamine is sourced from PubChem (CID 104660478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).