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

C16H22FNO4S — CID 22963111

IUPAC(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride
SMILESC/C=C/COc1cc(C)c(OCS(=O)C/C(F)=N/OC)c(C)c1
InChIInChI=1S/C16H22FNO4S/c1-5-6-7-21-14-8-12(2)16(13(3)9-14)22-11-23(19)10-15(17)18-20-4/h5-6,8-9H,7,10-11H2,1-4H3/b6-5+,18-15-
InChIKeyADNYTGDEBOMQPT-GCCLZIPMSA-N
MW343.42 g/mol
LogP3.27
Rot. Bonds9

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

(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride (PubChem CID 22963111) has the molecular formula C16H22FNO4S and a molecular weight of 343.42 g/mol. Its IUPAC name is (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride.

Molecular Properties

Compound Name(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride
PubChem CID22963111
Molecular FormulaC16H22FNO4S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC Name(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride
SMILESC/C=C/COc1cc(C)c(OCS(=O)C/C(F)=N/OC)c(C)c1
InChIInChI=1S/C16H22FNO4S/c1-5-6-7-21-14-8-12(2)16(13(3)9-14)22-11-23(19)10-15(17)18-20-4/h5-6,8-9H,7,10-11H2,1-4H3/b6-5+,18-15-
InChIKeyADNYTGDEBOMQPT-GCCLZIPMSA-N
XLogP3.27
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(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]methylsulfonyl]-N-methoxyethanimidoyl fluoride
CID 22963114
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-[3-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]propan-2-imine
CID 22963587
N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine
CID 22963588
N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine
CID 22963595
N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine
CID 22963601
N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine
CID 22963602
N-[3-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine
CID 22963603
N-[3-(2,6-diethyl-3-fluoro-4-prop-2-enoxyphenoxy)propoxy]propan-2-imine
CID 22963605

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride?
The IUPAC name of (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride (CID 22963111) is (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride.
What is the SMILES notation for (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride?
The canonical SMILES for (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride is C/C=C/COc1cc(C)c(OCS(=O)C/C(F)=N/OC)c(C)c1.
What is the InChIKey of (1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride?
The InChIKey is ADNYTGDEBOMQPT-GCCLZIPMSA-N. The full InChI is InChI=1S/C16H22FNO4S/c1-5-6-7-21-14-8-12(2)16(13(3)9-14)22-11-23(19)10-15(17)18-20-4/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]methylsulfinyl]-N-methoxyethanimidoyl fluoride?
(1Z)-2-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfinyl]-N-methoxyethanimidoyl fluoride has a molecular weight of 343.42 g/mol, XLogP of 3.27, 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]methylsulfinyl]-N-methoxyethanimidoyl fluoride is sourced from PubChem (CID 22963111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).