S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate

C12H24O3S — CID 88614939

IUPACS-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate
SMILESCCCCSC(=O)[C@@H](O)C(C)OCC(C)C
InChIInChI=1S/C12H24O3S/c1-5-6-7-16-12(14)11(13)10(4)15-8-9(2)3/h9-11,13H,5-8H2,1-4H3/t10?,11-/m0/s1
InChIKeyVQHBMCJHWICSTB-DTIOYNMSSA-N
MW248.39 g/mol
LogP2.47
Rot. Bonds8

About S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate

S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate (PubChem CID 88614939) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate.

Molecular Properties

Compound NameS-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate
PubChem CID88614939
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC NameS-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate
SMILESCCCCSC(=O)[C@@H](O)C(C)OCC(C)C
InChIInChI=1S/C12H24O3S/c1-5-6-7-16-12(14)11(13)10(4)15-8-9(2)3/h9-11,13H,5-8H2,1-4H3/t10?,11-/m0/s1
InChIKeyVQHBMCJHWICSTB-DTIOYNMSSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.47
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-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate?
The IUPAC name of S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate (CID 88614939) is S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate.
What is the SMILES notation for S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate?
The canonical SMILES for S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate is CCCCSC(=O)[C@@H](O)C(C)OCC(C)C.
What is the InChIKey of S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate?
The InChIKey is VQHBMCJHWICSTB-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H24O3S/c1-5-6-7-16-12(14)11(13)10(4)15-8-9(2)3/h9-11,13H,5-8H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate?
S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate has a molecular weight of 248.39 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate is sourced from PubChem (CID 88614939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).