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

C15H31NS2 — CID 115387777

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine
SMILESCCCCCCCC(NC)C1SCCSC1CC
InChIInChI=1S/C15H31NS2/c1-4-6-7-8-9-10-13(16-3)15-14(5-2)17-11-12-18-15/h13-16H,4-12H2,1-3H3
InChIKeyYVQNPLIHLLUKOT-UHFFFAOYSA-N
MW289.55 g/mol
LogP4.56
Rot. Bonds9

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

1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine (PubChem CID 115387777) has the molecular formula C15H31NS2 and a molecular weight of 289.55 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine
PubChem CID115387777
Molecular FormulaC15H31NS2
Molecular Weight289.55 g/mol
Exact Mass289.19
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine
SMILESCCCCCCCC(NC)C1SCCSC1CC
InChIInChI=1S/C15H31NS2/c1-4-6-7-8-9-10-13(16-3)15-14(5-2)17-11-12-18-15/h13-16H,4-12H2,1-3H3
InChIKeyYVQNPLIHLLUKOT-UHFFFAOYSA-N
XLogP4.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)nonylhydrazine
CID 105259853
1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine
CID 115388185
1-(3-ethyl-1,4-dithian-2-yl)-N-methylbut-3-yn-1-amine
CID 115387903
1-(1,4-dithian-2-yl)-N-methylnonan-1-amine
CID 79965382
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine
CID 115387051
1-(3-methyl-1,4-dithian-2-yl)octylhydrazine
CID 105259521
1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine
CID 114856771
1-(3-ethyl-1,4-dithian-2-yl)-2-(4-iodophenyl)-N-methylethanamine
CID 115387699
N-methyl-1-(2-methylcyclopropyl)undecan-1-amine
CID 65419745
N-methyl-1-(4-methylcyclohexyl)nonan-1-amine
CID 63415649
N-methyl-1-(4-propan-2-ylcyclohexyl)heptan-1-amine
CID 65425541
1-(thian-2-yl)nonylhydrazine
CID 105255737

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine (CID 115387777) is 1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine is CCCCCCCC(NC)C1SCCSC1CC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine?
The InChIKey is YVQNPLIHLLUKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NS2/c1-4-6-7-8-9-10-13(16-3)15-14(5-2)17-11-12-18-15/h13-16H,4-12H2,1-3H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine?
1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine has a molecular weight of 289.55 g/mol, XLogP of 4.56, 9 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-methyloctan-1-amine is sourced from PubChem (CID 115387777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).