N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine

C7H14ClNOS — CID 107900337

IUPACN-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine
SMILESCC(CNC/C=C/Cl)S(C)=O
InChIInChI=1S/C7H14ClNOS/c1-7(11(2)10)6-9-5-3-4-8/h3-4,7,9H,5-6H2,1-2H3/b4-3+
InChIKeyCEYOVAFVRZJMBX-ONEGZZNKSA-N
MW195.72 g/mol
LogP1.10
Rot. Bonds5

About N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine

N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine (PubChem CID 107900337) has the molecular formula C7H14ClNOS and a molecular weight of 195.72 g/mol. Its IUPAC name is N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine
PubChem CID107900337
Molecular FormulaC7H14ClNOS
Molecular Weight195.72 g/mol
Exact Mass195.05
IUPAC NameN-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine
SMILESCC(CNC/C=C/Cl)S(C)=O
InChIInChI=1S/C7H14ClNOS/c1-7(11(2)10)6-9-5-3-4-8/h3-4,7,9H,5-6H2,1-2H3/b4-3+
InChIKeyCEYOVAFVRZJMBX-ONEGZZNKSA-N
XLogP1.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.72
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine (CID 107900337) is N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine is CC(CNC/C=C/Cl)S(C)=O.
What is the InChIKey of N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine?
The InChIKey is CEYOVAFVRZJMBX-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H14ClNOS/c1-7(11(2)10)6-9-5-3-4-8/h3-4,7,9H,5-6H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine?
N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine has a molecular weight of 195.72 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine is sourced from PubChem (CID 107900337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).