S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate

C10H20O3S — CID 88614935

IUPACS-butyl (2S)-3-ethoxy-2-hydroxybutanethioate
SMILESCCCCSC(=O)[C@@H](O)C(C)OCC
InChIInChI=1S/C10H20O3S/c1-4-6-7-14-10(12)9(11)8(3)13-5-2/h8-9,11H,4-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyATDMNSFAXSYZSZ-GKAPJAKFSA-N
MW220.33 g/mol
LogP1.83
Rot. Bonds7

About S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate

S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate (PubChem CID 88614935) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate.

Molecular Properties

Compound NameS-butyl (2S)-3-ethoxy-2-hydroxybutanethioate
PubChem CID88614935
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC NameS-butyl (2S)-3-ethoxy-2-hydroxybutanethioate
SMILESCCCCSC(=O)[C@@H](O)C(C)OCC
InChIInChI=1S/C10H20O3S/c1-4-6-7-14-10(12)9(11)8(3)13-5-2/h8-9,11H,4-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyATDMNSFAXSYZSZ-GKAPJAKFSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.83
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'}

Analyze S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate 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-butyl (2S)-3-ethoxy-2-hydroxybutanethioate?
The IUPAC name of S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate (CID 88614935) is S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate.
What is the SMILES notation for S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate?
The canonical SMILES for S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate is CCCCSC(=O)[C@@H](O)C(C)OCC.
What is the InChIKey of S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate?
The InChIKey is ATDMNSFAXSYZSZ-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H20O3S/c1-4-6-7-14-10(12)9(11)8(3)13-5-2/h8-9,11H,4-7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate?
S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate has a molecular weight of 220.33 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate is sourced from PubChem (CID 88614935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).