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

C16H22FNO3S — CID 22963108

IUPAC(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride
SMILESC/C=C/COc1cc(C)c(OCSC/C(F)=N/OC)c(C)c1
InChIInChI=1S/C16H22FNO3S/c1-5-6-7-20-14-8-12(2)16(13(3)9-14)21-11-22-10-15(17)18-19-4/h5-6,8-9H,7,10-11H2,1-4H3/b6-5+,18-15-
InChIKeyPEGIHPBDYALVNW-GCCLZIPMSA-N
MW327.42 g/mol
LogP4.26
Rot. Bonds9

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

(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride (PubChem CID 22963108) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride.

Molecular Properties

Compound Name(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride
PubChem CID22963108
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride
SMILESC/C=C/COc1cc(C)c(OCSC/C(F)=N/OC)c(C)c1
InChIInChI=1S/C16H22FNO3S/c1-5-6-7-20-14-8-12(2)16(13(3)9-14)21-11-22-10-15(17)18-19-4/h5-6,8-9H,7,10-11H2,1-4H3/b6-5+,18-15-
InChIKeyPEGIHPBDYALVNW-GCCLZIPMSA-N
XLogP4.26
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

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Related Compounds

2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate
CID 10859896
2-(4-Phenoxy-2-prop-2-enylphenoxy)ethyl thiocyanate
CID 10859897
N-[1-[4-butan-2-yloxy-3-(trifluoromethyl)phenoxy]propan-2-yloxy]propan-2-imine
CID 20215537
(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962539
(E)-2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-1-(4-fluorophenyl)-N-methoxyethanimine
CID 22963107
(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-dibromoprop-2-enoxy)-2,6-diethyl-3-fluorophenoxy]ethoxy]propan-2-imine
CID 22963406
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine
CID 22963413

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride?
The IUPAC name of (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride (CID 22963108) is (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride.
What is the SMILES notation for (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride?
The canonical SMILES for (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride is C/C=C/COc1cc(C)c(OCSC/C(F)=N/OC)c(C)c1.
What is the InChIKey of (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride?
The InChIKey is PEGIHPBDYALVNW-GCCLZIPMSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-5-6-7-20-14-8-12(2)16(13(3)9-14)21-11-22-10-15(17)18-19-4/h5-6,8-9H,7,10-11H2,1-4H3/b6-5+,18-15-.
What are the key properties of (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride?
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride has a molecular weight of 327.42 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfanyl]-N-methoxyethanimidoyl fluoride is sourced from PubChem (CID 22963108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).