S-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate

C12H23NO3S — CID 170542231

IUPACS-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate
SMILESCCC(=O)N(CCCCO)CCCSC(C)=O
InChIInChI=1S/C12H23NO3S/c1-3-12(16)13(7-4-5-9-14)8-6-10-17-11(2)15/h14H,3-10H2,1-2H3
InChIKeyKSZTUCRFJYDPPH-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.67
Rot. Bonds9

About S-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate

S-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate (PubChem CID 170542231) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is S-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate
PubChem CID170542231
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC NameS-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate
SMILESCCC(=O)N(CCCCO)CCCSC(C)=O
InChIInChI=1S/C12H23NO3S/c1-3-12(16)13(7-4-5-9-14)8-6-10-17-11(2)15/h14H,3-10H2,1-2H3
InChIKeyKSZTUCRFJYDPPH-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
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-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate?
The IUPAC name of S-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate (CID 170542231) is S-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate.
What is the SMILES notation for S-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate?
The canonical SMILES for S-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate is CCC(=O)N(CCCCO)CCCSC(C)=O.
What is the InChIKey of S-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate?
The InChIKey is KSZTUCRFJYDPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-12(16)13(7-4-5-9-14)8-6-10-17-11(2)15/h14H,3-10H2,1-2H3.
What are the key properties of S-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate?
S-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate has a molecular weight of 261.39 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-hydroxybutyl(propanoyl)amino]propyl] ethanethioate is sourced from PubChem (CID 170542231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).