(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine

C9H19NO2S — CID 134287035

IUPAC(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine
SMILESC/C=C(\C)N(C)CCCS(C)(=O)=O
InChIInChI=1S/C9H19NO2S/c1-5-9(2)10(3)7-6-8-13(4,11)12/h5H,6-8H2,1-4H3/b9-5+
InChIKeyDSHJCGBGKJYULG-WEVVVXLNSA-N
MW205.32 g/mol
LogP1.28
Rot. Bonds5

About (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine

(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine (PubChem CID 134287035) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine.

Molecular Properties

Compound Name(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine
PubChem CID134287035
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine
SMILESC/C=C(\C)N(C)CCCS(C)(=O)=O
InChIInChI=1S/C9H19NO2S/c1-5-9(2)10(3)7-6-8-13(4,11)12/h5H,6-8H2,1-4H3/b9-5+
InChIKeyDSHJCGBGKJYULG-WEVVVXLNSA-N
XLogP1.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine?
The IUPAC name of (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine (CID 134287035) is (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine.
What is the SMILES notation for (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine?
The canonical SMILES for (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine is C/C=C(\C)N(C)CCCS(C)(=O)=O.
What is the InChIKey of (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine?
The InChIKey is DSHJCGBGKJYULG-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-5-9(2)10(3)7-6-8-13(4,11)12/h5H,6-8H2,1-4H3/b9-5+.
What are the key properties of (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine?
(E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine has a molecular weight of 205.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-(3-methylsulfonylpropyl)but-2-en-2-amine is sourced from PubChem (CID 134287035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).