3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one

C15H18ClNO2S — CID 54125024

IUPAC3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one
SMILES[H]/N=C(\CC(=O)C1CC1)c1ccc(Cl)c(OCC)c1SC
InChIInChI=1S/C15H18ClNO2S/c1-3-19-14-11(16)7-6-10(15(14)20-2)12(17)8-13(18)9-4-5-9/h6-7,9,17H,3-5,8H2,1-2H3/b17-12+
InChIKeyNQILBMJVYCMDQI-SFQUDFHCSA-N
MW311.83 g/mol
LogP4.20
Rot. Bonds7

About 3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one

3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one (PubChem CID 54125024) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is 3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one
PubChem CID54125024
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one
SMILES[H]/N=C(\CC(=O)C1CC1)c1ccc(Cl)c(OCC)c1SC
InChIInChI=1S/C15H18ClNO2S/c1-3-19-14-11(16)7-6-10(15(14)20-2)12(17)8-13(18)9-4-5-9/h6-7,9,17H,3-5,8H2,1-2H3/b17-12+
InChIKeyNQILBMJVYCMDQI-SFQUDFHCSA-N
XLogP4.20
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one?
The IUPAC name of 3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one (CID 54125024) is 3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one.
What is the SMILES notation for 3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one?
The canonical SMILES for 3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one is [H]/N=C(\CC(=O)C1CC1)c1ccc(Cl)c(OCC)c1SC.
What is the InChIKey of 3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one?
The InChIKey is NQILBMJVYCMDQI-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-3-19-14-11(16)7-6-10(15(14)20-2)12(17)8-13(18)9-4-5-9/h6-7,9,17H,3-5,8H2,1-2H3/b17-12+.
What are the key properties of 3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one?
3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one has a molecular weight of 311.83 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-ethoxy-2-methylsulfanylphenyl)-1-cyclopropyl-3-iminopropan-1-one is sourced from PubChem (CID 54125024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).