N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine

C9H18ClNO2S — CID 81429289

IUPACN-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(CNC/C=C/CCl)S(C)(=O)=O
InChIInChI=1S/C9H18ClNO2S/c1-9(2,14(3,12)13)8-11-7-5-4-6-10/h4-5,11H,6-8H2,1-3H3/b5-4+
InChIKeyWQQBIPGHXILMHY-SNAWJCMRSA-N
MW239.77 g/mol
LogP1.19
Rot. Bonds6

About N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine

N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 81429289) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID81429289
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(CNC/C=C/CCl)S(C)(=O)=O
InChIInChI=1S/C9H18ClNO2S/c1-9(2,14(3,12)13)8-11-7-5-4-6-10/h4-5,11H,6-8H2,1-3H3/b5-4+
InChIKeyWQQBIPGHXILMHY-SNAWJCMRSA-N
XLogP1.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 51.19
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 N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine (CID 81429289) is N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine is CC(C)(CNC/C=C/CCl)S(C)(=O)=O.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is WQQBIPGHXILMHY-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H18ClNO2S/c1-9(2,14(3,12)13)8-11-7-5-4-6-10/h4-5,11H,6-8H2,1-3H3/b5-4+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine?
N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 239.77 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 81429289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).