ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate

C21H34O4S — CID 11794315

IUPACethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate
SMILESCCC#CCCCCCCCCCCC[C@H]1OC(=S)O[C@@H]1C(=O)OCC
InChIInChI=1S/C21H34O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(22)23-4-2)25-21(26)24-18/h18-19H,3-4,7-17H2,1-2H3/t18-,19+/m1/s1
InChIKeyYMMCYNHMYCDGGS-MOPGFXCFSA-N
MW382.57 g/mol
LogP5.32
Rot. Bonds13

About ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate

ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate (PubChem CID 11794315) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate
PubChem CID11794315
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Nameethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate
SMILESCCC#CCCCCCCCCCCC[C@H]1OC(=S)O[C@@H]1C(=O)OCC
InChIInChI=1S/C21H34O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(22)23-4-2)25-21(26)24-18/h18-19H,3-4,7-17H2,1-2H3/t18-,19+/m1/s1
InChIKeyYMMCYNHMYCDGGS-MOPGFXCFSA-N
XLogP5.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate (CID 11794315) is ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate is CCC#CCCCCCCCCCCC[C@H]1OC(=S)O[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate?
The InChIKey is YMMCYNHMYCDGGS-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H34O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(22)23-4-2)25-21(26)24-18/h18-19H,3-4,7-17H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate?
ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate has a molecular weight of 382.57 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-pentadec-12-ynyl-2-sulfanylidene-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11794315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).