N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine

C9H18ClNS — CID 81430847

IUPACN-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNC/C=C/CCl
InChIInChI=1S/C9H18ClNS/c1-9(8-12-2)7-11-6-4-3-5-10/h3-4,9,11H,5-8H2,1-2H3/b4-3+
InChIKeyVJTYUWQWJOVPFJ-ONEGZZNKSA-N
MW207.77 g/mol
LogP2.37
Rot. Bonds7

About N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine

N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine (PubChem CID 81430847) has the molecular formula C9H18ClNS and a molecular weight of 207.77 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine
PubChem CID81430847
Molecular FormulaC9H18ClNS
Molecular Weight207.77 g/mol
Exact Mass207.08
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNC/C=C/CCl
InChIInChI=1S/C9H18ClNS/c1-9(8-12-2)7-11-6-4-3-5-10/h3-4,9,11H,5-8H2,1-2H3/b4-3+
InChIKeyVJTYUWQWJOVPFJ-ONEGZZNKSA-N
XLogP2.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.77
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine (CID 81430847) is N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine is CSCC(C)CNC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The InChIKey is VJTYUWQWJOVPFJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H18ClNS/c1-9(8-12-2)7-11-6-4-3-5-10/h3-4,9,11H,5-8H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine?
N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine has a molecular weight of 207.77 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 81430847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).