(1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine

C8H15NO2S — CID 173385384

IUPAC(1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine
SMILESCC=C/C(=C\N(C)C)S(C)(=O)=O
InChIInChI=1S/C8H15NO2S/c1-5-6-8(7-9(2)3)12(4,10)11/h5-7H,1-4H3/b6-5?,8-7+
InChIKeyMHLQTXXYGDOTNX-GCSGCOTJSA-N
MW189.28 g/mol
LogP1.01
Rot. Bonds3

About (1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine

(1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine (PubChem CID 173385384) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is (1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine
PubChem CID173385384
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name(1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine
SMILESCC=C/C(=C\N(C)C)S(C)(=O)=O
InChIInChI=1S/C8H15NO2S/c1-5-6-8(7-9(2)3)12(4,10)11/h5-7H,1-4H3/b6-5?,8-7+
InChIKeyMHLQTXXYGDOTNX-GCSGCOTJSA-N
XLogP1.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine?
The IUPAC name of (1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine (CID 173385384) is (1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine?
The canonical SMILES for (1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine is CC=C/C(=C\N(C)C)S(C)(=O)=O.
What is the InChIKey of (1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine?
The InChIKey is MHLQTXXYGDOTNX-GCSGCOTJSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-5-6-8(7-9(2)3)12(4,10)11/h5-7H,1-4H3/b6-5?,8-7+.
What are the key properties of (1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine?
(1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine has a molecular weight of 189.28 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N,N-dimethyl-2-methylsulfonylpenta-1,3-dien-1-amine is sourced from PubChem (CID 173385384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).