methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate

C13H20O3S2 — CID 11289223

IUPACmethyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate
SMILESCOC(=O)CCCCCCCCc1csc(=O)s1
InChIInChI=1S/C13H20O3S2/c1-16-12(14)9-7-5-3-2-4-6-8-11-10-17-13(15)18-11/h10H,2-9H2,1H3
InChIKeyJMYZQFHCFYSHCV-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.62
Rot. Bonds9

About methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate

methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate (PubChem CID 11289223) has the molecular formula C13H20O3S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate.

Molecular Properties

Compound Namemethyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate
PubChem CID11289223
Molecular FormulaC13H20O3S2
Molecular Weight288.43 g/mol
Exact Mass288.09
IUPAC Namemethyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate
SMILESCOC(=O)CCCCCCCCc1csc(=O)s1
InChIInChI=1S/C13H20O3S2/c1-16-12(14)9-7-5-3-2-4-6-8-11-10-17-13(15)18-11/h10H,2-9H2,1H3
InChIKeyJMYZQFHCFYSHCV-UHFFFAOYSA-N
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate?
The IUPAC name of methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate (CID 11289223) is methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate.
What is the SMILES notation for methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate?
The canonical SMILES for methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate is COC(=O)CCCCCCCCc1csc(=O)s1.
What is the InChIKey of methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate?
The InChIKey is JMYZQFHCFYSHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S2/c1-16-12(14)9-7-5-3-2-4-6-8-11-10-17-13(15)18-11/h10H,2-9H2,1H3.
What are the key properties of methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate?
methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate has a molecular weight of 288.43 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate is sourced from PubChem (CID 11289223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).