octyl 3-hydroxythiolane-2-carboxylate

C13H24O3S — CID 18952979

IUPACoctyl 3-hydroxythiolane-2-carboxylate
SMILESCCCCCCCCOC(=O)C1SCCC1O
InChIInChI=1S/C13H24O3S/c1-2-3-4-5-6-7-9-16-13(15)12-11(14)8-10-17-12/h11-12,14H,2-10H2,1H3
InChIKeyLYWDUBWOYFKPGB-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.76
Rot. Bonds8

About octyl 3-hydroxythiolane-2-carboxylate

octyl 3-hydroxythiolane-2-carboxylate (PubChem CID 18952979) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is octyl 3-hydroxythiolane-2-carboxylate.

Molecular Properties

Compound Nameoctyl 3-hydroxythiolane-2-carboxylate
PubChem CID18952979
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Nameoctyl 3-hydroxythiolane-2-carboxylate
SMILESCCCCCCCCOC(=O)C1SCCC1O
InChIInChI=1S/C13H24O3S/c1-2-3-4-5-6-7-9-16-13(15)12-11(14)8-10-17-12/h11-12,14H,2-10H2,1H3
InChIKeyLYWDUBWOYFKPGB-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.76
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 octyl 3-hydroxythiolane-2-carboxylate?
The IUPAC name of octyl 3-hydroxythiolane-2-carboxylate (CID 18952979) is octyl 3-hydroxythiolane-2-carboxylate.
What is the SMILES notation for octyl 3-hydroxythiolane-2-carboxylate?
The canonical SMILES for octyl 3-hydroxythiolane-2-carboxylate is CCCCCCCCOC(=O)C1SCCC1O.
What is the InChIKey of octyl 3-hydroxythiolane-2-carboxylate?
The InChIKey is LYWDUBWOYFKPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-2-3-4-5-6-7-9-16-13(15)12-11(14)8-10-17-12/h11-12,14H,2-10H2,1H3.
What are the key properties of octyl 3-hydroxythiolane-2-carboxylate?
octyl 3-hydroxythiolane-2-carboxylate has a molecular weight of 260.40 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-hydroxythiolane-2-carboxylate is sourced from PubChem (CID 18952979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).