(E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine

C8H16ClNO2S — CID 81429265

IUPAC(E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine
SMILESCS(=O)(=O)CCCNC/C=C/CCl
InChIInChI=1S/C8H16ClNO2S/c1-13(11,12)8-4-7-10-6-3-2-5-9/h2-3,10H,4-8H2,1H3/b3-2+
InChIKeyDFRZKCIRXFVVEZ-NSCUHMNNSA-N
MW225.74 g/mol
LogP0.81
Rot. Bonds7

About (E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine

(E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine (PubChem CID 81429265) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is (E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine
PubChem CID81429265
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC Name(E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine
SMILESCS(=O)(=O)CCCNC/C=C/CCl
InChIInChI=1S/C8H16ClNO2S/c1-13(11,12)8-4-7-10-6-3-2-5-9/h2-3,10H,4-8H2,1H3/b3-2+
InChIKeyDFRZKCIRXFVVEZ-NSCUHMNNSA-N
XLogP0.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine (CID 81429265) is (E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine is CS(=O)(=O)CCCNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine?
The InChIKey is DFRZKCIRXFVVEZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-13(11,12)8-4-7-10-6-3-2-5-9/h2-3,10H,4-8H2,1H3/b3-2+.
What are the key properties of (E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine?
(E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine has a molecular weight of 225.74 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine is sourced from PubChem (CID 81429265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).