(3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate

C13H22O3S — CID 139470582

IUPAC(3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate
SMILESCCCC(C)C(=O)OC12CCCS13CC3(O)C2
InChIInChI=1S/C13H22O3S/c1-3-5-10(2)11(14)16-13-6-4-7-17(13)9-12(17,15)8-13/h10,15H,3-9H2,1-2H3
InChIKeyUFXOVIUJIIZQLY-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.37
Rot. Bonds4

About (3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate

(3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate (PubChem CID 139470582) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is (3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate.

Molecular Properties

Compound Name(3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate
PubChem CID139470582
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name(3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate
SMILESCCCC(C)C(=O)OC12CCCS13CC3(O)C2
InChIInChI=1S/C13H22O3S/c1-3-5-10(2)11(14)16-13-6-4-7-17(13)9-12(17,15)8-13/h10,15H,3-9H2,1-2H3
InChIKeyUFXOVIUJIIZQLY-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate?
The IUPAC name of (3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate (CID 139470582) is (3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate.
What is the SMILES notation for (3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate?
The canonical SMILES for (3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate is CCCC(C)C(=O)OC12CCCS13CC3(O)C2.
What is the InChIKey of (3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate?
The InChIKey is UFXOVIUJIIZQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-3-5-10(2)11(14)16-13-6-4-7-17(13)9-12(17,15)8-13/h10,15H,3-9H2,1-2H3.
What are the key properties of (3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate?
(3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate has a molecular weight of 258.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1λ4-thiatricyclo[3.3.0.01,3]octan-5-yl) 2-methylpentanoate is sourced from PubChem (CID 139470582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).