3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine

C9H19NO2S — CID 105005023

IUPAC3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CS(C)(=O)=O)NCCC
InChIInChI=1S/C9H19NO2S/c1-5-6-10-9(8(2)3)7-13(4,11)12/h9-10H,2,5-7H2,1,3-4H3
InChIKeyGDLXWUYRMXPQAI-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.98
Rot. Bonds6

About 3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine

3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine (PubChem CID 105005023) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine
PubChem CID105005023
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CS(C)(=O)=O)NCCC
InChIInChI=1S/C9H19NO2S/c1-5-6-10-9(8(2)3)7-13(4,11)12/h9-10H,2,5-7H2,1,3-4H3
InChIKeyGDLXWUYRMXPQAI-UHFFFAOYSA-N
XLogP0.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine?
The IUPAC name of 3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine (CID 105005023) is 3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine.
What is the SMILES notation for 3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine?
The canonical SMILES for 3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine is C=C(C)C(CS(C)(=O)=O)NCCC.
What is the InChIKey of 3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine?
The InChIKey is GDLXWUYRMXPQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-5-6-10-9(8(2)3)7-13(4,11)12/h9-10H,2,5-7H2,1,3-4H3.
What are the key properties of 3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine?
3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine has a molecular weight of 205.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfonyl-N-propylbut-3-en-2-amine is sourced from PubChem (CID 105005023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).