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

C19H28FNO3S — CID 23379523

IUPAC(1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride
SMILESC/C=C/COc1cc(C)c(OCCCCSC/C(F)=N/OC)c(C)c1
InChIInChI=1S/C19H28FNO3S/c1-5-6-9-23-17-12-15(2)19(16(3)13-17)24-10-7-8-11-25-14-18(20)21-22-4/h5-6,12-13H,7-11,14H2,1-4H3/b6-5+,21-18-
InChIKeyMVSQMXMPEVGXJB-YNOSFFGSSA-N
MW369.50 g/mol
LogP5.08
Rot. Bonds12

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

(1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride (PubChem CID 23379523) has the molecular formula C19H28FNO3S and a molecular weight of 369.50 g/mol. Its IUPAC name is (1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride.

Molecular Properties

Compound Name(1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride
PubChem CID23379523
Molecular FormulaC19H28FNO3S
Molecular Weight369.50 g/mol
Exact Mass369.18
IUPAC Name(1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride
SMILESC/C=C/COc1cc(C)c(OCCCCSC/C(F)=N/OC)c(C)c1
InChIInChI=1S/C19H28FNO3S/c1-5-6-9-23-17-12-15(2)19(16(3)13-17)24-10-7-8-11-25-14-18(20)21-22-4/h5-6,12-13H,7-11,14H2,1-4H3/b6-5+,21-18-
InChIKeyMVSQMXMPEVGXJB-YNOSFFGSSA-N
XLogP5.08
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.50
LogP ≤ 55.08
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'}

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Related Compounds

2-[4-phenoxy-2-[(E)-prop-1-enyl]phenoxy]ethyl thiocyanate
CID 10859896
2-(3-fluoro-8-methoxybenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine
CID 21792657
N-[1-[4-butan-2-yloxy-3-(trifluoromethyl)phenoxy]propan-2-yloxy]propan-2-imine
CID 20215537
(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

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride?
The IUPAC name of (1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride (CID 23379523) is (1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride.
What is the SMILES notation for (1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride?
The canonical SMILES for (1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride is C/C=C/COc1cc(C)c(OCCCCSC/C(F)=N/OC)c(C)c1.
What is the InChIKey of (1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride?
The InChIKey is MVSQMXMPEVGXJB-YNOSFFGSSA-N. The full InChI is InChI=1S/C19H28FNO3S/c1-5-6-9-23-17-12-15(2)19(16(3)13-17)24-10-7-8-11-25-14-18(20)21-22-4/h5-6,12-13H,7-11,14H2,1-4H3/b6-5+,21-18-.
What are the key properties of (1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride?
(1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride has a molecular weight of 369.50 g/mol, XLogP of 5.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butylsulfanyl]-N-methoxyethanimidoyl fluoride is sourced from PubChem (CID 23379523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).