8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate

C15H22N2O2S2 — CID 166946624

IUPAC8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCn1ccc(=S)[nH]c1=S
InChIInChI=1S/C15H22N2O2S2/c1-2-14(18)19-12-8-6-4-3-5-7-10-17-11-9-13(20)16-15(17)21/h2,9,11H,1,3-8,10,12H2,(H,16,20,21)
InChIKeyBXGRWTKDQOVIIW-UHFFFAOYSA-N
MW326.49 g/mol
LogP4.34
Rot. Bonds10

About 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate

8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate (PubChem CID 166946624) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate.

Molecular Properties

Compound Name8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate
PubChem CID166946624
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCn1ccc(=S)[nH]c1=S
InChIInChI=1S/C15H22N2O2S2/c1-2-14(18)19-12-8-6-4-3-5-7-10-17-11-9-13(20)16-15(17)21/h2,9,11H,1,3-8,10,12H2,(H,16,20,21)
InChIKeyBXGRWTKDQOVIIW-UHFFFAOYSA-N
XLogP4.34
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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
11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate
CID 170125456
6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate
CID 169034461
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
4-methoxybutyl prop-2-enoate
CID 22321356
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974

Frequently Asked Questions

What is the IUPAC name of 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate?
The IUPAC name of 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate (CID 166946624) is 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate.
What is the SMILES notation for 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate?
The canonical SMILES for 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate is C=CC(=O)OCCCCCCCCn1ccc(=S)[nH]c1=S.
What is the InChIKey of 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate?
The InChIKey is BXGRWTKDQOVIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-2-14(18)19-12-8-6-4-3-5-7-10-17-11-9-13(20)16-15(17)21/h2,9,11H,1,3-8,10,12H2,(H,16,20,21).
What are the key properties of 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate?
8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate has a molecular weight of 326.49 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate is sourced from PubChem (CID 166946624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).