1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine

C10H17NS2 — CID 79966734

IUPAC1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine
SMILESC#CCCC(NC)C1CSCCS1
InChIInChI=1S/C10H17NS2/c1-3-4-5-9(11-2)10-8-12-6-7-13-10/h1,9-11H,4-8H2,2H3
InChIKeySCNQNBQABHDEBP-UHFFFAOYSA-N
MW215.39 g/mol
LogP1.84
Rot. Bonds4

About 1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine

1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine (PubChem CID 79966734) has the molecular formula C10H17NS2 and a molecular weight of 215.39 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine
PubChem CID79966734
Molecular FormulaC10H17NS2
Molecular Weight215.39 g/mol
Exact Mass215.08
IUPAC Name1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine
SMILESC#CCCC(NC)C1CSCCS1
InChIInChI=1S/C10H17NS2/c1-3-4-5-9(11-2)10-8-12-6-7-13-10/h1,9-11H,4-8H2,2H3
InChIKeySCNQNBQABHDEBP-UHFFFAOYSA-N
XLogP1.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.39
LogP ≤ 51.84
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-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine (CID 79966734) is 1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine is C#CCCC(NC)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine?
The InChIKey is SCNQNBQABHDEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS2/c1-3-4-5-9(11-2)10-8-12-6-7-13-10/h1,9-11H,4-8H2,2H3.
What are the key properties of 1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine?
1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine has a molecular weight of 215.39 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-N-methylpent-4-yn-1-amine is sourced from PubChem (CID 79966734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).