S-ethyl 3-hydroxynonanethioate

C11H22O2S — CID 10976942

IUPACS-ethyl 3-hydroxynonanethioate
SMILESCCCCCCC(O)CC(=O)SCC
InChIInChI=1S/C11H22O2S/c1-3-5-6-7-8-10(12)9-11(13)14-4-2/h10,12H,3-9H2,1-2H3
InChIKeyFPSHXNSFNIDKBF-UHFFFAOYSA-N
MW218.36 g/mol
LogP2.99
Rot. Bonds8

About S-ethyl 3-hydroxynonanethioate

S-ethyl 3-hydroxynonanethioate (PubChem CID 10976942) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is S-ethyl 3-hydroxynonanethioate.

Molecular Properties

Compound NameS-ethyl 3-hydroxynonanethioate
PubChem CID10976942
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC NameS-ethyl 3-hydroxynonanethioate
SMILESCCCCCCC(O)CC(=O)SCC
InChIInChI=1S/C11H22O2S/c1-3-5-6-7-8-10(12)9-11(13)14-4-2/h10,12H,3-9H2,1-2H3
InChIKeyFPSHXNSFNIDKBF-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-hydroxynonanethioate?
The IUPAC name of S-ethyl 3-hydroxynonanethioate (CID 10976942) is S-ethyl 3-hydroxynonanethioate.
What is the SMILES notation for S-ethyl 3-hydroxynonanethioate?
The canonical SMILES for S-ethyl 3-hydroxynonanethioate is CCCCCCC(O)CC(=O)SCC.
What is the InChIKey of S-ethyl 3-hydroxynonanethioate?
The InChIKey is FPSHXNSFNIDKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-5-6-7-8-10(12)9-11(13)14-4-2/h10,12H,3-9H2,1-2H3.
What are the key properties of S-ethyl 3-hydroxynonanethioate?
S-ethyl 3-hydroxynonanethioate has a molecular weight of 218.36 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-hydroxynonanethioate is sourced from PubChem (CID 10976942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).