S-(2-acetamidoethyl) 9-hydroxydecanethioate

C14H27NO3S — CID 644253

IUPACS-(2-acetamidoethyl) 9-hydroxydecanethioate
SMILESCC(=O)NCCSC(=O)CCCCCCCC(C)O
InChIInChI=1S/C14H27NO3S/c1-12(16)8-6-4-3-5-7-9-14(18)19-11-10-15-13(2)17/h12,16H,3-11H2,1-2H3,(H,15,17)
InChIKeyHVIJMDXLFREDQD-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.49
Rot. Bonds11

About S-(2-acetamidoethyl) 9-hydroxydecanethioate

S-(2-acetamidoethyl) 9-hydroxydecanethioate (PubChem CID 644253) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 9-hydroxydecanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 9-hydroxydecanethioate
PubChem CID644253
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC NameS-(2-acetamidoethyl) 9-hydroxydecanethioate
SMILESCC(=O)NCCSC(=O)CCCCCCCC(C)O
InChIInChI=1S/C14H27NO3S/c1-12(16)8-6-4-3-5-7-9-14(18)19-11-10-15-13(2)17/h12,16H,3-11H2,1-2H3,(H,15,17)
InChIKeyHVIJMDXLFREDQD-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-acetamidoethyl) 9-hydroxydecanethioate?
The IUPAC name of S-(2-acetamidoethyl) 9-hydroxydecanethioate (CID 644253) is S-(2-acetamidoethyl) 9-hydroxydecanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 9-hydroxydecanethioate?
The canonical SMILES for S-(2-acetamidoethyl) 9-hydroxydecanethioate is CC(=O)NCCSC(=O)CCCCCCCC(C)O.
What is the InChIKey of S-(2-acetamidoethyl) 9-hydroxydecanethioate?
The InChIKey is HVIJMDXLFREDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-12(16)8-6-4-3-5-7-9-14(18)19-11-10-15-13(2)17/h12,16H,3-11H2,1-2H3,(H,15,17).
What are the key properties of S-(2-acetamidoethyl) 9-hydroxydecanethioate?
S-(2-acetamidoethyl) 9-hydroxydecanethioate has a molecular weight of 289.44 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 9-hydroxydecanethioate is sourced from PubChem (CID 644253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).