4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid

C8H14O4S — CID 88519335

IUPAC4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid
SMILESCCCCOC(=S)C(O)CC(=O)O
InChIInChI=1S/C8H14O4S/c1-2-3-4-12-8(13)6(9)5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)
InChIKeyIVOMSIKVRUIYNV-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.97
Rot. Bonds6

About 4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid

4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid (PubChem CID 88519335) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid.

Molecular Properties

Compound Name4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid
PubChem CID88519335
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid
SMILESCCCCOC(=S)C(O)CC(=O)O
InChIInChI=1S/C8H14O4S/c1-2-3-4-12-8(13)6(9)5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)
InChIKeyIVOMSIKVRUIYNV-UHFFFAOYSA-N
XLogP0.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid
CID 88605693
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
3-octadecoxycarbothioylpentanedioic acid
CID 156772068
butoxymethanedithioic acid;propanoic acid
CID 174237104
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056
butyl hydrogen carbonate
CID 157271096
3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid
CID 87216628
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
butyl 4-amino-2-hydroxybutanoate
CID 107837486
O-dodecyl 2-hydroxypropanethioate
CID 88776030
4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid
CID 141112512
2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate
CID 88605709

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid?
The IUPAC name of 4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid (CID 88519335) is 4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid.
What is the SMILES notation for 4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid?
The canonical SMILES for 4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid is CCCCOC(=S)C(O)CC(=O)O.
What is the InChIKey of 4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid?
The InChIKey is IVOMSIKVRUIYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-2-3-4-12-8(13)6(9)5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid?
4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid has a molecular weight of 206.26 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid is sourced from PubChem (CID 88519335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).