[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate

C19H21F4NO3S — CID 89307538

IUPAC[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate
SMILESCOCc1c(F)c(F)c(COC(=O)CC(C)(C)C(C)C=C(S)C#N)c(F)c1F
InChIInChI=1S/C19H21F4NO3S/c1-10(5-11(28)7-24)19(2,3)6-14(25)27-9-13-17(22)15(20)12(8-26-4)16(21)18(13)23/h5,10,28H,6,8-9H2,1-4H3
InChIKeyXECOBTWVHAAUFB-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.82
Rot. Bonds8

About [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate

[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate (PubChem CID 89307538) has the molecular formula C19H21F4NO3S and a molecular weight of 419.44 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate
PubChem CID89307538
Molecular FormulaC19H21F4NO3S
Molecular Weight419.44 g/mol
Exact Mass419.12
IUPAC Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate
SMILESCOCc1c(F)c(F)c(COC(=O)CC(C)(C)C(C)C=C(S)C#N)c(F)c1F
InChIInChI=1S/C19H21F4NO3S/c1-10(5-11(28)7-24)19(2,3)6-14(25)27-9-13-17(22)15(20)12(8-26-4)16(21)18(13)23/h5,10,28H,6,8-9H2,1-4H3
InChIKeyXECOBTWVHAAUFB-UHFFFAOYSA-N
XLogP4.82
TPSA59.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate
CID 174257779
(2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate
CID 19786048
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 3-(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173167742
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate
CID 141162095
cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 53466752
[2,3,5-trifluoro-6-methoxy-4-(methoxymethyl)phenyl]methyl 3,3-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)butanoate
CID 14718830
(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate
CID 89049755
trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88902523
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2,3-trimethylcyclopropane-1-carboxylate
CID 141247458
3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid
CID 151028197
2-methoxyethyl (2,3,4,5,6-pentafluorophenyl)methyl carbonate
CID 91727445
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (3S)-3-(3,4-dichlorophenyl)pentanoate
CID 141338322

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate (CID 89307538) is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate is COCc1c(F)c(F)c(COC(=O)CC(C)(C)C(C)C=C(S)C#N)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate?
The InChIKey is XECOBTWVHAAUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4NO3S/c1-10(5-11(28)7-24)19(2,3)6-14(25)27-9-13-17(22)15(20)12(8-26-4)16(21)18(13)23/h5,10,28H,6,8-9H2,1-4H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate?
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate has a molecular weight of 419.44 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate is sourced from PubChem (CID 89307538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).