6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate

C15H21FN2O2S2 — CID 169034461

IUPAC6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCn1cc(F)c(=S)n(CC)c1=S
InChIInChI=1S/C15H21FN2O2S2/c1-3-13(19)20-10-8-6-5-7-9-17-11-12(16)14(21)18(4-2)15(17)22/h3,11H,1,4-10H2,2H3
InChIKeyMYFTXIBSCGWSKP-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.20
Rot. Bonds9

About 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate

6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate (PubChem CID 169034461) has the molecular formula C15H21FN2O2S2 and a molecular weight of 344.48 g/mol. Its IUPAC name is 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate
PubChem CID169034461
Molecular FormulaC15H21FN2O2S2
Molecular Weight344.48 g/mol
Exact Mass344.10
IUPAC Name6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCn1cc(F)c(=S)n(CC)c1=S
InChIInChI=1S/C15H21FN2O2S2/c1-3-13(19)20-10-8-6-5-7-9-17-11-12(16)14(21)18(4-2)15(17)22/h3,11H,1,4-10H2,2H3
InChIKeyMYFTXIBSCGWSKP-UHFFFAOYSA-N
XLogP4.20
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl prop-2-enoate
CID 166946378
6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125836
6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate
CID 169034529
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate
CID 166946624
decyl prop-2-enoate
CID 162172023
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
11-fluoroundecyl prop-2-enoate
CID 88673047
pentatriacontyl prop-2-enoate
CID 141309454
14-fluorotetradecyl prop-2-enoate
CID 142675259
hexyl prop-2-enoate
CID 17259

Frequently Asked Questions

What is the IUPAC name of 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate?
The IUPAC name of 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate (CID 169034461) is 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate.
What is the SMILES notation for 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate?
The canonical SMILES for 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate is C=CC(=O)OCCCCCCn1cc(F)c(=S)n(CC)c1=S.
What is the InChIKey of 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate?
The InChIKey is MYFTXIBSCGWSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S2/c1-3-13(19)20-10-8-6-5-7-9-17-11-12(16)14(21)18(4-2)15(17)22/h3,11H,1,4-10H2,2H3.
What are the key properties of 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate?
6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate has a molecular weight of 344.48 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate is sourced from PubChem (CID 169034461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).