1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine

C11H19NS2 — CID 115387903

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine
SMILESC#CCC(NC)C1SCCSC1CC
InChIInChI=1S/C11H19NS2/c1-4-6-9(12-3)11-10(5-2)13-7-8-14-11/h1,9-12H,5-8H2,2-3H3
InChIKeyAECPQPQCSCBZTF-UHFFFAOYSA-N
MW229.41 g/mol
LogP2.22
Rot. Bonds4

About 1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine

1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine (PubChem CID 115387903) has the molecular formula C11H19NS2 and a molecular weight of 229.41 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine
PubChem CID115387903
Molecular FormulaC11H19NS2
Molecular Weight229.41 g/mol
Exact Mass229.10
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine
SMILESC#CCC(NC)C1SCCSC1CC
InChIInChI=1S/C11H19NS2/c1-4-6-9(12-3)11-10(5-2)13-7-8-14-11/h1,9-12H,5-8H2,2-3H3
InChIKeyAECPQPQCSCBZTF-UHFFFAOYSA-N
XLogP2.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine
CID 115387674
1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine
CID 115387777
1-(3-ethyl-1,4-dithian-2-yl)prop-2-ynylhydrazine
CID 105259884
1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine
CID 115387699
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 113299721
1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 115387815
1-cyclopropyl-N-methylbut-3-yn-1-amine
CID 62234254
N-methyl-1-(3-methyl-1,4-dithian-2-yl)pent-4-yn-1-amine
CID 115386914
2-(2-chloro-4-methylphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 106868659
2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 115387818
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 115387887
2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 107885067

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine (CID 115387903) is 1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine is C#CCC(NC)C1SCCSC1CC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine?
The InChIKey is AECPQPQCSCBZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2/c1-4-6-9(12-3)11-10(5-2)13-7-8-14-11/h1,9-12H,5-8H2,2-3H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine?
1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine has a molecular weight of 229.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 115387903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).