(1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride

C21H32FNO3S — CID 23379572

IUPAC(1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride
SMILESC/C=C/COc1cc(C)c(OCCCCCCSC/C(F)=N/OC)c(C)c1
InChIInChI=1S/C21H32FNO3S/c1-5-6-11-25-19-14-17(2)21(18(3)15-19)26-12-9-7-8-10-13-27-16-20(22)23-24-4/h5-6,14-15H,7-13,16H2,1-4H3/b6-5+,23-20-
InChIKeyZFJZAIOYOFJXQN-IXDNFEQWSA-N
MW397.56 g/mol
LogP5.86
Rot. Bonds14

About (1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride

(1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride (PubChem CID 23379572) has the molecular formula C21H32FNO3S and a molecular weight of 397.56 g/mol. Its IUPAC name is (1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride.

Molecular Properties

Compound Name(1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride
PubChem CID23379572
Molecular FormulaC21H32FNO3S
Molecular Weight397.56 g/mol
Exact Mass397.21
IUPAC Name(1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride
SMILESC/C=C/COc1cc(C)c(OCCCCCCSC/C(F)=N/OC)c(C)c1
InChIInChI=1S/C21H32FNO3S/c1-5-6-11-25-19-14-17(2)21(18(3)15-19)26-12-9-7-8-10-13-27-16-20(22)23-24-4/h5-6,14-15H,7-13,16H2,1-4H3/b6-5+,23-20-
InChIKeyZFJZAIOYOFJXQN-IXDNFEQWSA-N
XLogP5.86
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride with MolForge

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Related Compounds

2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate
CID 10859896
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride
CID 22963108
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride
CID 22963111
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxyethanimidoyl fluoride
CID 22963114
N-[7-[2-ethyl-4-[2-(fluoromethyl-lambda3-bromanylidene)ethoxy]-6-methylphenoxy]heptoxy]propan-2-imine
CID 22963285
N-[7-[2-ethyl-4-[2-(fluoromethyl-lambda3-chloranylidene)ethoxy]-6-methylphenoxy]heptoxy]propan-2-imine
CID 22963287
N-[4-[2,6-diethyl-4-[2-(fluoromethyl-lambda3-bromanylidene)ethoxy]phenoxy]butoxy]propan-2-imine
CID 22963291
N-[2-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]ethoxy]propan-2-imine
CID 22963446
N-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine
CID 22963447
N-[2-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine
CID 22963457
N-[2-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine
CID 22963464
N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine
CID 22963465

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride?
The IUPAC name of (1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride (CID 23379572) is (1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride.
What is the SMILES notation for (1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride?
The canonical SMILES for (1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride is C/C=C/COc1cc(C)c(OCCCCCCSC/C(F)=N/OC)c(C)c1.
What is the InChIKey of (1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride?
The InChIKey is ZFJZAIOYOFJXQN-IXDNFEQWSA-N. The full InChI is InChI=1S/C21H32FNO3S/c1-5-6-11-25-19-14-17(2)21(18(3)15-19)26-12-9-7-8-10-13-27-16-20(22)23-24-4/h5-6,14-15H,7-13,16H2,1-4H3/b6-5+,23-20-.
What are the key properties of (1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride?
(1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride has a molecular weight of 397.56 g/mol, XLogP of 5.86, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfanyl]-N-methoxyethanimidoyl fluoride is sourced from PubChem (CID 23379572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).