hexyl 4-hydroxythiolane-3-carboxylate

C11H20O3S — CID 18952940

IUPAChexyl 4-hydroxythiolane-3-carboxylate
SMILESCCCCCCOC(=O)C1CSCC1O
InChIInChI=1S/C11H20O3S/c1-2-3-4-5-6-14-11(13)9-7-15-8-10(9)12/h9-10,12H,2-8H2,1H3
InChIKeyWBKUOGXXESZKPR-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.83
Rot. Bonds6

About hexyl 4-hydroxythiolane-3-carboxylate

hexyl 4-hydroxythiolane-3-carboxylate (PubChem CID 18952940) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is hexyl 4-hydroxythiolane-3-carboxylate.

Molecular Properties

Compound Namehexyl 4-hydroxythiolane-3-carboxylate
PubChem CID18952940
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Namehexyl 4-hydroxythiolane-3-carboxylate
SMILESCCCCCCOC(=O)C1CSCC1O
InChIInChI=1S/C11H20O3S/c1-2-3-4-5-6-14-11(13)9-7-15-8-10(9)12/h9-10,12H,2-8H2,1H3
InChIKeyWBKUOGXXESZKPR-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 4-hydroxythiolane-3-carboxylate?
The IUPAC name of hexyl 4-hydroxythiolane-3-carboxylate (CID 18952940) is hexyl 4-hydroxythiolane-3-carboxylate.
What is the SMILES notation for hexyl 4-hydroxythiolane-3-carboxylate?
The canonical SMILES for hexyl 4-hydroxythiolane-3-carboxylate is CCCCCCOC(=O)C1CSCC1O.
What is the InChIKey of hexyl 4-hydroxythiolane-3-carboxylate?
The InChIKey is WBKUOGXXESZKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-2-3-4-5-6-14-11(13)9-7-15-8-10(9)12/h9-10,12H,2-8H2,1H3.
What are the key properties of hexyl 4-hydroxythiolane-3-carboxylate?
hexyl 4-hydroxythiolane-3-carboxylate has a molecular weight of 232.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-hydroxythiolane-3-carboxylate is sourced from PubChem (CID 18952940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).