(1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine

C11H18N2O2S — CID 68566520

IUPAC(1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine
SMILESC=CC[C@H](N)C1=CCN(S(=O)(=O)CC)C=C1
InChIInChI=1S/C11H18N2O2S/c1-3-5-11(12)10-6-8-13(9-7-10)16(14,15)4-2/h3,6-8,11H,1,4-5,9,12H2,2H3/t11-/m0/s1
InChIKeyARPSGZGRLARDJP-NSHDSACASA-N
MW242.34 g/mol
LogP1.00
Rot. Bonds5

About (1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine

(1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine (PubChem CID 68566520) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is (1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine
PubChem CID68566520
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name(1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine
SMILESC=CC[C@H](N)C1=CCN(S(=O)(=O)CC)C=C1
InChIInChI=1S/C11H18N2O2S/c1-3-5-11(12)10-6-8-13(9-7-10)16(14,15)4-2/h3,6-8,11H,1,4-5,9,12H2,2H3/t11-/m0/s1
InChIKeyARPSGZGRLARDJP-NSHDSACASA-N
XLogP1.00
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.00
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 (1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine (CID 68566520) is (1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine is C=CC[C@H](N)C1=CCN(S(=O)(=O)CC)C=C1.
What is the InChIKey of (1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine?
The InChIKey is ARPSGZGRLARDJP-NSHDSACASA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-3-5-11(12)10-6-8-13(9-7-10)16(14,15)4-2/h3,6-8,11H,1,4-5,9,12H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine?
(1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine has a molecular weight of 242.34 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine is sourced from PubChem (CID 68566520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).