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

C11H19NS2 — CID 115387463

IUPAC1-(3-ethyl-1,4-dithian-2-yl)pent-3-yn-1-amine
SMILESCC#CCC(N)C1SCCSC1CC
InChIInChI=1S/C11H19NS2/c1-3-5-6-9(12)11-10(4-2)13-7-8-14-11/h9-11H,4,6-8,12H2,1-2H3
InChIKeyXWSGIJHDRMTPRU-UHFFFAOYSA-N
MW229.41 g/mol
LogP2.35
Rot. Bonds3

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

1-(3-ethyl-1,4-dithian-2-yl)pent-3-yn-1-amine (PubChem CID 115387463) 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)pent-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)pent-3-yn-1-amine
PubChem CID115387463
Molecular FormulaC11H19NS2
Molecular Weight229.41 g/mol
Exact Mass229.10
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)pent-3-yn-1-amine
SMILESCC#CCC(N)C1SCCSC1CC
InChIInChI=1S/C11H19NS2/c1-3-5-6-9(12)11-10(4-2)13-7-8-14-11/h9-11H,4,6-8,12H2,1-2H3
InChIKeyXWSGIJHDRMTPRU-UHFFFAOYSA-N
XLogP2.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)pent-3-yn-1-amine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)pent-3-yn-1-amine (CID 115387463) is 1-(3-ethyl-1,4-dithian-2-yl)pent-3-yn-1-amine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)pent-3-yn-1-amine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)pent-3-yn-1-amine is CC#CCC(N)C1SCCSC1CC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)pent-3-yn-1-amine?
The InChIKey is XWSGIJHDRMTPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2/c1-3-5-6-9(12)11-10(4-2)13-7-8-14-11/h9-11H,4,6-8,12H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)pent-3-yn-1-amine?
1-(3-ethyl-1,4-dithian-2-yl)pent-3-yn-1-amine has a molecular weight of 229.41 g/mol, XLogP of 2.35, 3 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)pent-3-yn-1-amine is sourced from PubChem (CID 115387463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).