(4-hydroxythiolan-3-yl) hexanoate

C10H18O3S — CID 19734918

IUPAC(4-hydroxythiolan-3-yl) hexanoate
SMILESCCCCCC(=O)OC1CSCC1O
InChIInChI=1S/C10H18O3S/c1-2-3-4-5-10(12)13-9-7-14-6-8(9)11/h8-9,11H,2-7H2,1H3
InChIKeyYXLLLFYSOPAOIW-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.59
Rot. Bonds5

About (4-hydroxythiolan-3-yl) hexanoate

(4-hydroxythiolan-3-yl) hexanoate (PubChem CID 19734918) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is (4-hydroxythiolan-3-yl) hexanoate.

Molecular Properties

Compound Name(4-hydroxythiolan-3-yl) hexanoate
PubChem CID19734918
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name(4-hydroxythiolan-3-yl) hexanoate
SMILESCCCCCC(=O)OC1CSCC1O
InChIInChI=1S/C10H18O3S/c1-2-3-4-5-10(12)13-9-7-14-6-8(9)11/h8-9,11H,2-7H2,1H3
InChIKeyYXLLLFYSOPAOIW-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-hydroxythiolan-3-yl) hexanoate 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 (4-hydroxythiolan-3-yl) hexanoate?
The IUPAC name of (4-hydroxythiolan-3-yl) hexanoate (CID 19734918) is (4-hydroxythiolan-3-yl) hexanoate.
What is the SMILES notation for (4-hydroxythiolan-3-yl) hexanoate?
The canonical SMILES for (4-hydroxythiolan-3-yl) hexanoate is CCCCCC(=O)OC1CSCC1O.
What is the InChIKey of (4-hydroxythiolan-3-yl) hexanoate?
The InChIKey is YXLLLFYSOPAOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-2-3-4-5-10(12)13-9-7-14-6-8(9)11/h8-9,11H,2-7H2,1H3.
What are the key properties of (4-hydroxythiolan-3-yl) hexanoate?
(4-hydroxythiolan-3-yl) hexanoate has a molecular weight of 218.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxythiolan-3-yl) hexanoate is sourced from PubChem (CID 19734918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).