1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine

C10H17NO2S — CID 114977650

IUPAC1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine
SMILESC#CCC(NC)C1CCCCS1(=O)=O
InChIInChI=1S/C10H17NO2S/c1-3-6-9(11-2)10-7-4-5-8-14(10,12)13/h1,9-11H,4-8H2,2H3
InChIKeyFLDARQHPKKSEEM-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.56
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine

1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine (PubChem CID 114977650) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine
PubChem CID114977650
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine
SMILESC#CCC(NC)C1CCCCS1(=O)=O
InChIInChI=1S/C10H17NO2S/c1-3-6-9(11-2)10-7-4-5-8-14(10,12)13/h1,9-11H,4-8H2,2H3
InChIKeyFLDARQHPKKSEEM-UHFFFAOYSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.56
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-methylpent-4-yn-1-amine
CID 115859440
1-(1,1-dioxothian-2-yl)but-3-yn-1-ol
CID 115840028
1-(1,1-dioxothian-2-yl)-2-ethoxy-N-methylethanamine
CID 105008079
1-(1,1-dioxothian-2-yl)-N-methyldecan-1-amine
CID 115831653
1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine
CID 115859512
1-cyclopropyl-N-methylbut-3-yn-1-amine
CID 62234254
2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 104519891
1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol
CID 130171214
2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 115865007
1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
CID 115832238
[1-(1,1-dioxothian-2-yl)-2-ethoxyethyl]hydrazine
CID 105321290
1-(1,1-dioxothian-2-yl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104997133

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine (CID 114977650) is 1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine is C#CCC(NC)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine?
The InChIKey is FLDARQHPKKSEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-3-6-9(11-2)10-7-4-5-8-14(10,12)13/h1,9-11H,4-8H2,2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine?
1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine has a molecular weight of 215.32 g/mol, XLogP of 0.56, 3 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-methylbut-3-yn-1-amine is sourced from PubChem (CID 114977650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).