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

C11H19NO2S — CID 115859440

IUPAC1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine
SMILESC#CCCC(NC)C1CCCCS1(=O)=O
InChIInChI=1S/C11H19NO2S/c1-3-4-7-10(12-2)11-8-5-6-9-15(11,13)14/h1,10-12H,4-9H2,2H3
InChIKeyHZXRVDAIEARGSX-UHFFFAOYSA-N
MW229.34 g/mol
LogP0.96
Rot. Bonds4

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

1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine (PubChem CID 115859440) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine
PubChem CID115859440
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine
SMILESC#CCCC(NC)C1CCCCS1(=O)=O
InChIInChI=1S/C11H19NO2S/c1-3-4-7-10(12-2)11-8-5-6-9-15(11,13)14/h1,10-12H,4-9H2,2H3
InChIKeyHZXRVDAIEARGSX-UHFFFAOYSA-N
XLogP0.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine
CID 115859512
1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine
CID 114977650
1-(1,1-dioxothian-2-yl)-N-methyldecan-1-amine
CID 115831653
1-cyclohexyl-N-methylpent-4-yn-1-amine
CID 63657872
1-cyclopropyl-N-methylpent-4-yn-1-amine
CID 63657715
1-(1,1-dioxothian-2-yl)-2-ethoxy-N-methylethanamine
CID 105008079
1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine
CID 105037491
1-(1,1-dioxothian-2-yl)but-3-yn-1-ol
CID 115840028
2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 104519891
1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
CID 115832238
1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol
CID 130171214
1-cyclopentyl-N-methylhept-6-yn-3-amine
CID 115859347

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine (CID 115859440) is 1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine is C#CCCC(NC)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine?
The InChIKey is HZXRVDAIEARGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-3-4-7-10(12-2)11-8-5-6-9-15(11,13)14/h1,10-12H,4-9H2,2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine?
1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine has a molecular weight of 229.34 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine is sourced from PubChem (CID 115859440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).