S-(2-hydroxyhex-5-enyl) ethanethioate

C8H14O2S — CID 19707543

IUPACS-(2-hydroxyhex-5-enyl) ethanethioate
SMILESC=CCCC(O)CSC(C)=O
InChIInChI=1S/C8H14O2S/c1-3-4-5-8(10)6-11-7(2)9/h3,8,10H,1,4-6H2,2H3
InChIKeyDLVGNNGJXIZLBR-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.59
Rot. Bonds5

About S-(2-hydroxyhex-5-enyl) ethanethioate

S-(2-hydroxyhex-5-enyl) ethanethioate (PubChem CID 19707543) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is S-(2-hydroxyhex-5-enyl) ethanethioate.

Molecular Properties

Compound NameS-(2-hydroxyhex-5-enyl) ethanethioate
PubChem CID19707543
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC NameS-(2-hydroxyhex-5-enyl) ethanethioate
SMILESC=CCCC(O)CSC(C)=O
InChIInChI=1S/C8H14O2S/c1-3-4-5-8(10)6-11-7(2)9/h3,8,10H,1,4-6H2,2H3
InChIKeyDLVGNNGJXIZLBR-UHFFFAOYSA-N
XLogP1.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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'}

Analyze S-(2-hydroxyhex-5-enyl) ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxyhex-5-enyl) ethanethioate?
The IUPAC name of S-(2-hydroxyhex-5-enyl) ethanethioate (CID 19707543) is S-(2-hydroxyhex-5-enyl) ethanethioate.
What is the SMILES notation for S-(2-hydroxyhex-5-enyl) ethanethioate?
The canonical SMILES for S-(2-hydroxyhex-5-enyl) ethanethioate is C=CCCC(O)CSC(C)=O.
What is the InChIKey of S-(2-hydroxyhex-5-enyl) ethanethioate?
The InChIKey is DLVGNNGJXIZLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-4-5-8(10)6-11-7(2)9/h3,8,10H,1,4-6H2,2H3.
What are the key properties of S-(2-hydroxyhex-5-enyl) ethanethioate?
S-(2-hydroxyhex-5-enyl) ethanethioate has a molecular weight of 174.26 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxyhex-5-enyl) ethanethioate is sourced from PubChem (CID 19707543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).