3-oxo-4,4-bis(sulfanyl)pentanoic acid

C5H8O3S2 — CID 150880195

IUPAC3-oxo-4,4-bis(sulfanyl)pentanoic acid
SMILESCC(S)(S)C(=O)CC(=O)O
InChIInChI=1S/C5H8O3S2/c1-5(9,10)3(6)2-4(7)8/h9-10H,2H2,1H3,(H,7,8)
InChIKeyKVVUIPXBNZHWMC-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.61
Rot. Bonds3

About 3-oxo-4,4-bis(sulfanyl)pentanoic acid

3-oxo-4,4-bis(sulfanyl)pentanoic acid (PubChem CID 150880195) has the molecular formula C5H8O3S2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-oxo-4,4-bis(sulfanyl)pentanoic acid.

Molecular Properties

Compound Name3-oxo-4,4-bis(sulfanyl)pentanoic acid
PubChem CID150880195
Molecular FormulaC5H8O3S2
Molecular Weight180.25 g/mol
Exact Mass179.99
IUPAC Name3-oxo-4,4-bis(sulfanyl)pentanoic acid
SMILESCC(S)(S)C(=O)CC(=O)O
InChIInChI=1S/C5H8O3S2/c1-5(9,10)3(6)2-4(7)8/h9-10H,2H2,1H3,(H,7,8)
InChIKeyKVVUIPXBNZHWMC-UHFFFAOYSA-N
XLogP0.61
TPSA54.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-oxopentanedioic acid
CID 19736971
4-ethyl-4-methyl-3-oxohexanoic acid
CID 10511393
4,4-dimethyl-3-oxopentanoic acid;nitrous acid
CID 174583020
4-ethylsulfanyl-4-methyl-3-oxopentanoic acid
CID 88808767
propanedioic acid;hydrate;dihydrochloride
CID 173455263
methanol;propanedioic acid
CID 87156965
lithium;2,2-dimethylbutane;propanedioic acid
CID 158478017
4-hydroxy-4-methyl-3-oxononanoic acid
CID 87314899
strontium;hydride;propanedioic acid;hydrate
CID 173080551
2,2-ditert-butylpropanedioic acid;propanedioic acid
CID 160545012
4-bromo-4,4-difluoro-3-oxobutanoic acid
CID 101116106
3-(tert-butylamino)-3-oxopropanoic acid
CID 23009238

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4,4-bis(sulfanyl)pentanoic acid?
The IUPAC name of 3-oxo-4,4-bis(sulfanyl)pentanoic acid (CID 150880195) is 3-oxo-4,4-bis(sulfanyl)pentanoic acid.
What is the SMILES notation for 3-oxo-4,4-bis(sulfanyl)pentanoic acid?
The canonical SMILES for 3-oxo-4,4-bis(sulfanyl)pentanoic acid is CC(S)(S)C(=O)CC(=O)O.
What is the InChIKey of 3-oxo-4,4-bis(sulfanyl)pentanoic acid?
The InChIKey is KVVUIPXBNZHWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S2/c1-5(9,10)3(6)2-4(7)8/h9-10H,2H2,1H3,(H,7,8).
What are the key properties of 3-oxo-4,4-bis(sulfanyl)pentanoic acid?
3-oxo-4,4-bis(sulfanyl)pentanoic acid has a molecular weight of 180.25 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4,4-bis(sulfanyl)pentanoic acid is sourced from PubChem (CID 150880195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).