S-ethyl (E,3R)-3-hydroxyhex-4-enethioate

C8H14O2S — CID 101168874

IUPACS-ethyl (E,3R)-3-hydroxyhex-4-enethioate
SMILESC/C=C/[C@H](O)CC(=O)SCC
InChIInChI=1S/C8H14O2S/c1-3-5-7(9)6-8(10)11-4-2/h3,5,7,9H,4,6H2,1-2H3/b5-3+/t7-/m0/s1
InChIKeyUKKCKJGUCXDKSR-MZTFZBDOSA-N
MW174.26 g/mol
LogP1.59
Rot. Bonds4

About S-ethyl (E,3R)-3-hydroxyhex-4-enethioate

S-ethyl (E,3R)-3-hydroxyhex-4-enethioate (PubChem CID 101168874) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is S-ethyl (E,3R)-3-hydroxyhex-4-enethioate.

Molecular Properties

Compound NameS-ethyl (E,3R)-3-hydroxyhex-4-enethioate
PubChem CID101168874
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC NameS-ethyl (E,3R)-3-hydroxyhex-4-enethioate
SMILESC/C=C/[C@H](O)CC(=O)SCC
InChIInChI=1S/C8H14O2S/c1-3-5-7(9)6-8(10)11-4-2/h3,5,7,9H,4,6H2,1-2H3/b5-3+/t7-/m0/s1
InChIKeyUKKCKJGUCXDKSR-MZTFZBDOSA-N
XLogP1.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (E,3R)-3-hydroxyhex-4-enethioate?
The IUPAC name of S-ethyl (E,3R)-3-hydroxyhex-4-enethioate (CID 101168874) is S-ethyl (E,3R)-3-hydroxyhex-4-enethioate.
What is the SMILES notation for S-ethyl (E,3R)-3-hydroxyhex-4-enethioate?
The canonical SMILES for S-ethyl (E,3R)-3-hydroxyhex-4-enethioate is C/C=C/[C@H](O)CC(=O)SCC.
What is the InChIKey of S-ethyl (E,3R)-3-hydroxyhex-4-enethioate?
The InChIKey is UKKCKJGUCXDKSR-MZTFZBDOSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-5-7(9)6-8(10)11-4-2/h3,5,7,9H,4,6H2,1-2H3/b5-3+/t7-/m0/s1.
What are the key properties of S-ethyl (E,3R)-3-hydroxyhex-4-enethioate?
S-ethyl (E,3R)-3-hydroxyhex-4-enethioate has a molecular weight of 174.26 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E,3R)-3-hydroxyhex-4-enethioate is sourced from PubChem (CID 101168874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).