(2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate

C12H16O4S — CID 18431296

IUPAC(2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate
SMILESC=CC(=O)OCC(CCCC=S)OC(=O)C=C
InChIInChI=1S/C12H16O4S/c1-3-11(13)15-9-10(7-5-6-8-17)16-12(14)4-2/h3-4,8,10H,1-2,5-7,9H2
InChIKeyVYWXSEPLLBNZCE-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.98
Rot. Bonds9

About (2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate

(2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate (PubChem CID 18431296) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is (2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate.

Molecular Properties

Compound Name(2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate
PubChem CID18431296
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name(2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate
SMILESC=CC(=O)OCC(CCCC=S)OC(=O)C=C
InChIInChI=1S/C12H16O4S/c1-3-11(13)15-9-10(7-5-6-8-17)16-12(14)4-2/h3-4,8,10H,1-2,5-7,9H2
InChIKeyVYWXSEPLLBNZCE-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'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

4,5-di(prop-2-enoyloxy)pentyl prop-2-enoate
CID 58231919
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
5,6-di(prop-2-enoyloxy)hexyl prop-2-enoate;7,8-di(prop-2-enoyloxy)octyl prop-2-enoate;4,5-di(prop-2-enoyloxy)pentyl prop-2-enoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate;methane;[8-prop-2-enoyloxy-7-(prop-2-enoyloxymethyl)octyl] prop-2-enoate;[5-prop-2-enoyloxy-4-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 157055380
[9-(methanesulfonamido)-9-oxo-2-prop-2-enoyloxynonyl] prop-2-enoate
CID 146374436
(4,4,5-trifluoro-2-prop-2-enoyloxypentyl) prop-2-enoate
CID 89335761
[2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate
CID 146374385
2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
CID 160690637
6-prop-2-enoyloxydodecyl prop-2-enoate
CID 151920559
4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 91078384
octadecan-6-yl prop-2-enoate
CID 91523695
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
heptadecan-8-yl prop-2-enoate
CID 121420657

Frequently Asked Questions

What is the IUPAC name of (2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate?
The IUPAC name of (2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate (CID 18431296) is (2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate.
What is the SMILES notation for (2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate?
The canonical SMILES for (2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate is C=CC(=O)OCC(CCCC=S)OC(=O)C=C.
What is the InChIKey of (2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate?
The InChIKey is VYWXSEPLLBNZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-11(13)15-9-10(7-5-6-8-17)16-12(14)4-2/h3-4,8,10H,1-2,5-7,9H2.
What are the key properties of (2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate?
(2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate has a molecular weight of 256.32 g/mol, XLogP of 1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate is sourced from PubChem (CID 18431296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).