nonyl 4-hydroxythiolane-3-carboxylate

C14H26O3S — CID 18952955

IUPACnonyl 4-hydroxythiolane-3-carboxylate
SMILESCCCCCCCCCOC(=O)C1CSCC1O
InChIInChI=1S/C14H26O3S/c1-2-3-4-5-6-7-8-9-17-14(16)12-10-18-11-13(12)15/h12-13,15H,2-11H2,1H3
InChIKeyJWHIZPYGWFEXDR-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.00
Rot. Bonds9

About nonyl 4-hydroxythiolane-3-carboxylate

nonyl 4-hydroxythiolane-3-carboxylate (PubChem CID 18952955) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is nonyl 4-hydroxythiolane-3-carboxylate.

Molecular Properties

Compound Namenonyl 4-hydroxythiolane-3-carboxylate
PubChem CID18952955
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Namenonyl 4-hydroxythiolane-3-carboxylate
SMILESCCCCCCCCCOC(=O)C1CSCC1O
InChIInChI=1S/C14H26O3S/c1-2-3-4-5-6-7-8-9-17-14(16)12-10-18-11-13(12)15/h12-13,15H,2-11H2,1H3
InChIKeyJWHIZPYGWFEXDR-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.00
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 nonyl 4-hydroxythiolane-3-carboxylate?
The IUPAC name of nonyl 4-hydroxythiolane-3-carboxylate (CID 18952955) is nonyl 4-hydroxythiolane-3-carboxylate.
What is the SMILES notation for nonyl 4-hydroxythiolane-3-carboxylate?
The canonical SMILES for nonyl 4-hydroxythiolane-3-carboxylate is CCCCCCCCCOC(=O)C1CSCC1O.
What is the InChIKey of nonyl 4-hydroxythiolane-3-carboxylate?
The InChIKey is JWHIZPYGWFEXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-2-3-4-5-6-7-8-9-17-14(16)12-10-18-11-13(12)15/h12-13,15H,2-11H2,1H3.
What are the key properties of nonyl 4-hydroxythiolane-3-carboxylate?
nonyl 4-hydroxythiolane-3-carboxylate has a molecular weight of 274.43 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-hydroxythiolane-3-carboxylate is sourced from PubChem (CID 18952955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).