S-(2-hydroxydec-9-enyl) ethanethioate

C12H22O2S — CID 19707542

IUPACS-(2-hydroxydec-9-enyl) ethanethioate
SMILESC=CCCCCCCC(O)CSC(C)=O
InChIInChI=1S/C12H22O2S/c1-3-4-5-6-7-8-9-12(14)10-15-11(2)13/h3,12,14H,1,4-10H2,2H3
InChIKeyLYFXNOCNTRNUJH-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.15
Rot. Bonds9

About S-(2-hydroxydec-9-enyl) ethanethioate

S-(2-hydroxydec-9-enyl) ethanethioate (PubChem CID 19707542) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is S-(2-hydroxydec-9-enyl) ethanethioate.

Molecular Properties

Compound NameS-(2-hydroxydec-9-enyl) ethanethioate
PubChem CID19707542
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC NameS-(2-hydroxydec-9-enyl) ethanethioate
SMILESC=CCCCCCCC(O)CSC(C)=O
InChIInChI=1S/C12H22O2S/c1-3-4-5-6-7-8-9-12(14)10-15-11(2)13/h3,12,14H,1,4-10H2,2H3
InChIKeyLYFXNOCNTRNUJH-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxydec-9-enyl) ethanethioate?
The IUPAC name of S-(2-hydroxydec-9-enyl) ethanethioate (CID 19707542) is S-(2-hydroxydec-9-enyl) ethanethioate.
What is the SMILES notation for S-(2-hydroxydec-9-enyl) ethanethioate?
The canonical SMILES for S-(2-hydroxydec-9-enyl) ethanethioate is C=CCCCCCCC(O)CSC(C)=O.
What is the InChIKey of S-(2-hydroxydec-9-enyl) ethanethioate?
The InChIKey is LYFXNOCNTRNUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-3-4-5-6-7-8-9-12(14)10-15-11(2)13/h3,12,14H,1,4-10H2,2H3.
What are the key properties of S-(2-hydroxydec-9-enyl) ethanethioate?
S-(2-hydroxydec-9-enyl) ethanethioate has a molecular weight of 230.37 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxydec-9-enyl) ethanethioate is sourced from PubChem (CID 19707542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).