5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate

C15H23NO3S2 — CID 11131312

IUPAC5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate
SMILESC=CC(CCC)C(CCC)OC(=O)On1c(C)csc1=S
InChIInChI=1S/C15H23NO3S2/c1-5-8-12(7-3)13(9-6-2)18-15(17)19-16-11(4)10-21-14(16)20/h7,10,12-13H,3,5-6,8-9H2,1-2,4H3
InChIKeyKEKIJJWBGKELDE-UHFFFAOYSA-N
MW329.49 g/mol
LogP4.92
Rot. Bonds8

About 5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate

5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate (PubChem CID 11131312) has the molecular formula C15H23NO3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate.

Molecular Properties

Compound Name5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate
PubChem CID11131312
Molecular FormulaC15H23NO3S2
Molecular Weight329.49 g/mol
Exact Mass329.11
IUPAC Name5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate
SMILESC=CC(CCC)C(CCC)OC(=O)On1c(C)csc1=S
InChIInChI=1S/C15H23NO3S2/c1-5-8-12(7-3)13(9-6-2)18-15(17)19-16-11(4)10-21-14(16)20/h7,10,12-13H,3,5-6,8-9H2,1-2,4H3
InChIKeyKEKIJJWBGKELDE-UHFFFAOYSA-N
XLogP4.92
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate?
The IUPAC name of 5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate (CID 11131312) is 5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate.
What is the SMILES notation for 5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate?
The canonical SMILES for 5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate is C=CC(CCC)C(CCC)OC(=O)On1c(C)csc1=S.
What is the InChIKey of 5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate?
The InChIKey is KEKIJJWBGKELDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S2/c1-5-8-12(7-3)13(9-6-2)18-15(17)19-16-11(4)10-21-14(16)20/h7,10,12-13H,3,5-6,8-9H2,1-2,4H3.
What are the key properties of 5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate?
5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate has a molecular weight of 329.49 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyloctan-4-yl (4-methyl-2-sulfanylidene-1,3-thiazol-3-yl) carbonate is sourced from PubChem (CID 11131312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).