S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate

C12H23NO3S — CID 56603543

IUPACS-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate
SMILESCCCCC[C@H](O)CC(=O)SCCNC(C)=O
InChIInChI=1S/C12H23NO3S/c1-3-4-5-6-11(15)9-12(16)17-8-7-13-10(2)14/h11,15H,3-9H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyPHYTUSQOYMTZDS-NSHDSACASA-N
MW261.39 g/mol
LogP1.71
Rot. Bonds9

About S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate

S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate (PubChem CID 56603543) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate
PubChem CID56603543
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC NameS-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate
SMILESCCCCC[C@H](O)CC(=O)SCCNC(C)=O
InChIInChI=1S/C12H23NO3S/c1-3-4-5-6-11(15)9-12(16)17-8-7-13-10(2)14/h11,15H,3-9H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyPHYTUSQOYMTZDS-NSHDSACASA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.71
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'}

Analyze S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate?
The IUPAC name of S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate (CID 56603543) is S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate?
The canonical SMILES for S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate is CCCCC[C@H](O)CC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate?
The InChIKey is PHYTUSQOYMTZDS-NSHDSACASA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-4-5-6-11(15)9-12(16)17-8-7-13-10(2)14/h11,15H,3-9H2,1-2H3,(H,13,14)/t11-/m0/s1.
What are the key properties of S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate?
S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate has a molecular weight of 261.39 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) (3S)-3-hydroxyoctanethioate is sourced from PubChem (CID 56603543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).