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

C13H23NS2 — CID 104807202

IUPACN-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine
SMILESCC#CCCC(NCC)C1SCCSC1C
InChIInChI=1S/C13H23NS2/c1-4-6-7-8-12(14-5-2)13-11(3)15-9-10-16-13/h11-14H,5,7-10H2,1-3H3
InChIKeyNLBTXSNJCHWWMH-UHFFFAOYSA-N
MW257.47 g/mol
LogP3.01
Rot. Bonds5

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

N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine (PubChem CID 104807202) has the molecular formula C13H23NS2 and a molecular weight of 257.47 g/mol. Its IUPAC name is N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine
PubChem CID104807202
Molecular FormulaC13H23NS2
Molecular Weight257.47 g/mol
Exact Mass257.13
IUPAC NameN-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine
SMILESCC#CCCC(NCC)C1SCCSC1C
InChIInChI=1S/C13H23NS2/c1-4-6-7-8-12(14-5-2)13-11(3)15-9-10-16-13/h11-14H,5,7-10H2,1-3H3
InChIKeyNLBTXSNJCHWWMH-UHFFFAOYSA-N
XLogP3.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine
CID 115387051
N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine
CID 114856760
2-cyclopropyl-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115387151
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine
CID 115387134
1-cyclobutyl-N-ethylhex-4-yn-1-amine
CID 104805822
N-ethyl-1-(4-propan-2-ylcyclohexyl)hex-4-yn-1-amine
CID 104806072
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-2-ylpropan-1-amine
CID 115387152
N-methyl-1-(3-methyl-1,4-dithian-2-yl)pent-4-yn-1-amine
CID 115386914
N-ethyl-1-(5-methyloxolan-2-yl)hex-4-yn-1-amine
CID 105037340
N-ethyl-2-(furan-2-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 83183374
N-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)hex-4-yn-1-amine
CID 114097394
1-(1-adamantyl)-N-ethylhex-4-yn-1-amine
CID 104805387

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine?
The IUPAC name of N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine (CID 104807202) is N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine?
The canonical SMILES for N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine is CC#CCCC(NCC)C1SCCSC1C.
What is the InChIKey of N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine?
The InChIKey is NLBTXSNJCHWWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS2/c1-4-6-7-8-12(14-5-2)13-11(3)15-9-10-16-13/h11-14H,5,7-10H2,1-3H3.
What are the key properties of N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine?
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine has a molecular weight of 257.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine is sourced from PubChem (CID 104807202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).