ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate

C16H22ClNO3S — CID 71662115

IUPACethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate
SMILESCCOC(=O)CC/C(=N\[S@@](=O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3S/c1-5-21-15(19)11-10-14(18-22(20)16(2,3)4)12-6-8-13(17)9-7-12/h6-9H,5,10-11H2,1-4H3/b18-14+/t22-/m0/s1
InChIKeyWROKHCALTMIAJY-RRXSNJIPSA-N
MW343.88 g/mol
LogP3.93
Rot. Bonds6

About ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate

ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate (PubChem CID 71662115) has the molecular formula C16H22ClNO3S and a molecular weight of 343.88 g/mol. Its IUPAC name is ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate.

Molecular Properties

Compound Nameethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate
PubChem CID71662115
Molecular FormulaC16H22ClNO3S
Molecular Weight343.88 g/mol
Exact Mass343.10
IUPAC Nameethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate
SMILESCCOC(=O)CC/C(=N\[S@@](=O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3S/c1-5-21-15(19)11-10-14(18-22(20)16(2,3)4)12-6-8-13(17)9-7-12/h6-9H,5,10-11H2,1-4H3/b18-14+/t22-/m0/s1
InChIKeyWROKHCALTMIAJY-RRXSNJIPSA-N
XLogP3.93
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(E)-N-tert-butylsulfinyl-C-[2-(1-methylcyclopropyl)ethyl]carbonimidoyl]benzoate
CID 58353383
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate
CID 87950444
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate
CID 18671703
ethyl 4,5-bis(4-chlorophenyl)-4-hydroxy-5-oxopentanoate
CID 10667517
ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate
CID 54067537
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 3-[[3-[(4-chlorobenzoyl)amino]-2-pyridinyl]amino]propanoate
CID 15617224
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
ethyl N-[[1-(4-chlorophenyl)-2-hydroxyethylidene]amino]carbamate
CID 86662431

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate?
The IUPAC name of ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate (CID 71662115) is ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate.
What is the SMILES notation for ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate?
The canonical SMILES for ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate is CCOC(=O)CC/C(=N\[S@@](=O)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate?
The InChIKey is WROKHCALTMIAJY-RRXSNJIPSA-N. The full InChI is InChI=1S/C16H22ClNO3S/c1-5-21-15(19)11-10-14(18-22(20)16(2,3)4)12-6-8-13(17)9-7-12/h6-9H,5,10-11H2,1-4H3/b18-14+/t22-/m0/s1.
What are the key properties of ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate?
ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate has a molecular weight of 343.88 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate is sourced from PubChem (CID 71662115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).