S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate

C12H24O3S — CID 134931001

IUPACS-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate
SMILESCCCCOC[C@@H](O)CC(=O)SC(C)(C)C
InChIInChI=1S/C12H24O3S/c1-5-6-7-15-9-10(13)8-11(14)16-12(2,3)4/h10,13H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyWOOHBXKWVXXKBW-JTQLQIEISA-N
MW248.39 g/mol
LogP2.61
Rot. Bonds7

About S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate

S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate (PubChem CID 134931001) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate
PubChem CID134931001
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC NameS-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate
SMILESCCCCOC[C@@H](O)CC(=O)SC(C)(C)C
InChIInChI=1S/C12H24O3S/c1-5-6-7-15-9-10(13)8-11(14)16-12(2,3)4/h10,13H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyWOOHBXKWVXXKBW-JTQLQIEISA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.61
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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Related Compounds

Ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 134918367
ethyl (2R)-4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 12026221
S-butyl (2S)-3-ethoxy-2-hydroxybutanethioate
CID 88614935
S-butyl (2S)-2-hydroxy-3-(2-methylpropoxy)butanethioate
CID 88614939

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate?
The IUPAC name of S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate (CID 134931001) is S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate.
What is the SMILES notation for S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate?
The canonical SMILES for S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate is CCCCOC[C@@H](O)CC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate?
The InChIKey is WOOHBXKWVXXKBW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24O3S/c1-5-6-7-15-9-10(13)8-11(14)16-12(2,3)4/h10,13H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate?
S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate has a molecular weight of 248.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate is sourced from PubChem (CID 134931001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).