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

C10H17NS2 — CID 115387674

IUPAC1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine
SMILESC#CCC(N)C1SCCSC1CC
InChIInChI=1S/C10H17NS2/c1-3-5-8(11)10-9(4-2)12-6-7-13-10/h1,8-10H,4-7,11H2,2H3
InChIKeyMDACTDVRQKXZNA-UHFFFAOYSA-N
MW215.39 g/mol
LogP1.96
Rot. Bonds3

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

1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine (PubChem CID 115387674) has the molecular formula C10H17NS2 and a molecular weight of 215.39 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine
PubChem CID115387674
Molecular FormulaC10H17NS2
Molecular Weight215.39 g/mol
Exact Mass215.08
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine
SMILESC#CCC(N)C1SCCSC1CC
InChIInChI=1S/C10H17NS2/c1-3-5-8(11)10-9(4-2)12-6-7-13-10/h1,8-10H,4-7,11H2,2H3
InChIKeyMDACTDVRQKXZNA-UHFFFAOYSA-N
XLogP1.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.39
LogP ≤ 51.96
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)but-3-yn-1-amine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine (CID 115387674) is 1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine is C#CCC(N)C1SCCSC1CC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine?
The InChIKey is MDACTDVRQKXZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS2/c1-3-5-8(11)10-9(4-2)12-6-7-13-10/h1,8-10H,4-7,11H2,2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine?
1-(3-ethyl-1,4-dithian-2-yl)but-3-yn-1-amine has a molecular weight of 215.39 g/mol, XLogP of 1.96, 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)but-3-yn-1-amine is sourced from PubChem (CID 115387674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).