4-sulfinylbutanoic acid

C4H6O3S — CID 130237752

IUPAC4-sulfinylbutanoic acid
SMILESO=S=CCCC(=O)O
InChIInChI=1S/C4H6O3S/c5-4(6)2-1-3-8-7/h3H,1-2H2,(H,5,6)
InChIKeyYLYJPSONLWPJHJ-UHFFFAOYSA-N
MW134.16 g/mol
LogP-0.13
Rot. Bonds3

About 4-sulfinylbutanoic acid

4-sulfinylbutanoic acid (PubChem CID 130237752) has the molecular formula C4H6O3S and a molecular weight of 134.16 g/mol. Its IUPAC name is 4-sulfinylbutanoic acid.

Molecular Properties

Compound Name4-sulfinylbutanoic acid
PubChem CID130237752
Molecular FormulaC4H6O3S
Molecular Weight134.16 g/mol
Exact Mass134.00
IUPAC Name4-sulfinylbutanoic acid
SMILESO=S=CCCC(=O)O
InChIInChI=1S/C4H6O3S/c5-4(6)2-1-3-8-7/h3H,1-2H2,(H,5,6)
InChIKeyYLYJPSONLWPJHJ-UHFFFAOYSA-N
XLogP-0.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-sulfinylpropanoic acid
CID 54217259
(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
5-fluoropent-4-enoic acid
CID 173120467
trisodium;butanedioic acid
CID 175698490
bis(butanedioic acid);silane
CID 173419629
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);carbonic acid
CID 159577506
azane;butanedioic acid
CID 87070561
3-carboxypropylidene(dioxido)azanium
CID 101053168
4-diazobutanoic acid
CID 54429540
4-chlorobutanoic acid chloride
CID 53421306
hept-4-enoic acid;hydrochloride
CID 143782457

Frequently Asked Questions

What is the IUPAC name of 4-sulfinylbutanoic acid?
The IUPAC name of 4-sulfinylbutanoic acid (CID 130237752) is 4-sulfinylbutanoic acid.
What is the SMILES notation for 4-sulfinylbutanoic acid?
The canonical SMILES for 4-sulfinylbutanoic acid is O=S=CCCC(=O)O.
What is the InChIKey of 4-sulfinylbutanoic acid?
The InChIKey is YLYJPSONLWPJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S/c5-4(6)2-1-3-8-7/h3H,1-2H2,(H,5,6).
What are the key properties of 4-sulfinylbutanoic acid?
4-sulfinylbutanoic acid has a molecular weight of 134.16 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfinylbutanoic acid is sourced from PubChem (CID 130237752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).