methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate

C13H16O4S — CID 11777812

IUPACmethyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate
SMILESCOC(=O)[C@H](/C=C/[C@H](C)OC(C)=O)c1cccs1
InChIInChI=1S/C13H16O4S/c1-9(17-10(2)14)6-7-11(13(15)16-3)12-5-4-8-18-12/h4-9,11H,1-3H3/b7-6+/t9-,11+/m0/s1
InChIKeyXLOSSWUWKQSDAG-DLJWJUBYSA-N
MW268.33 g/mol
LogP2.51
Rot. Bonds5

About methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate

methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate (PubChem CID 11777812) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate
PubChem CID11777812
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namemethyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate
SMILESCOC(=O)[C@H](/C=C/[C@H](C)OC(C)=O)c1cccs1
InChIInChI=1S/C13H16O4S/c1-9(17-10(2)14)6-7-11(13(15)16-3)12-5-4-8-18-12/h4-9,11H,1-3H3/b7-6+/t9-,11+/m0/s1
InChIKeyXLOSSWUWKQSDAG-DLJWJUBYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate?
The IUPAC name of methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate (CID 11777812) is methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate.
What is the SMILES notation for methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate?
The canonical SMILES for methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate is COC(=O)[C@H](/C=C/[C@H](C)OC(C)=O)c1cccs1.
What is the InChIKey of methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate?
The InChIKey is XLOSSWUWKQSDAG-DLJWJUBYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9(17-10(2)14)6-7-11(13(15)16-3)12-5-4-8-18-12/h4-9,11H,1-3H3/b7-6+/t9-,11+/m0/s1.
What are the key properties of methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate?
methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate has a molecular weight of 268.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate is sourced from PubChem (CID 11777812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).