3-oxohexanedioic acid;sulfane

C6H10O5S — CID 174916165

IUPAC3-oxohexanedioic acid;sulfane
SMILESO=C(O)CCC(=O)CC(=O)O.S
InChIInChI=1S/C6H8O5.H2S/c7-4(3-6(10)11)1-2-5(8)9;/h1-3H2,(H,8,9)(H,10,11);1H2
InChIKeyYZRAPDMLEUXKIV-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.01
Rot. Bonds5

About 3-oxohexanedioic acid;sulfane

3-oxohexanedioic acid;sulfane (PubChem CID 174916165) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-oxohexanedioic acid;sulfane.

Molecular Properties

Compound Name3-oxohexanedioic acid;sulfane
PubChem CID174916165
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name3-oxohexanedioic acid;sulfane
SMILESO=C(O)CCC(=O)CC(=O)O.S
InChIInChI=1S/C6H8O5.H2S/c7-4(3-6(10)11)1-2-5(8)9;/h1-3H2,(H,8,9)(H,10,11);1H2
InChIKeyYZRAPDMLEUXKIV-UHFFFAOYSA-N
XLogP0.01
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dioxoheptanedioic acid
CID 54260347
3,16-dioxooctadecanedioic acid
CID 22644280
azanium 6-hydroxy-3,6-dioxohexanoate
CID 140898844
azane;butanedioic acid
CID 87070561
bis(butanedioic acid);silane
CID 173419629
butanedioic acid;hydrochloride
CID 87113713
trisodium;butanedioic acid
CID 175698490
bis(butanedioic acid);carbonic acid
CID 159577506
bis(3-oxohexanoic acid);silane
CID 175228530
hydrazine;3-oxopentanedioic acid
CID 175290399
5-nitroso-3-oxopentanoic acid
CID 57141652
5-(15N)azanyl-4-oxopentanoic acid
CID 11018904

Frequently Asked Questions

What is the IUPAC name of 3-oxohexanedioic acid;sulfane?
The IUPAC name of 3-oxohexanedioic acid;sulfane (CID 174916165) is 3-oxohexanedioic acid;sulfane.
What is the SMILES notation for 3-oxohexanedioic acid;sulfane?
The canonical SMILES for 3-oxohexanedioic acid;sulfane is O=C(O)CCC(=O)CC(=O)O.S.
What is the InChIKey of 3-oxohexanedioic acid;sulfane?
The InChIKey is YZRAPDMLEUXKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5.H2S/c7-4(3-6(10)11)1-2-5(8)9;/h1-3H2,(H,8,9)(H,10,11);1H2.
What are the key properties of 3-oxohexanedioic acid;sulfane?
3-oxohexanedioic acid;sulfane has a molecular weight of 194.21 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexanedioic acid;sulfane is sourced from PubChem (CID 174916165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).