2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide

C6H8Br2O4S — CID 87846390

IUPAC2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide
SMILESBr.Br.CCC(=S)C(=O)C(=O)C(=O)O
InChIInChI=1S/C6H6O4S.2BrH/c1-2-3(11)4(7)5(8)6(9)10;;/h2H2,1H3,(H,9,10);2*1H
InChIKeyOUAVPIZCKBPEDI-UHFFFAOYSA-N
MW336.00 g/mol
LogP1.14
Rot. Bonds4

About 2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide

2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide (PubChem CID 87846390) has the molecular formula C6H8Br2O4S and a molecular weight of 336.00 g/mol. Its IUPAC name is 2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide.

Molecular Properties

Compound Name2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide
PubChem CID87846390
Molecular FormulaC6H8Br2O4S
Molecular Weight336.00 g/mol
Exact Mass333.85
IUPAC Name2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide
SMILESBr.Br.CCC(=S)C(=O)C(=O)C(=O)O
InChIInChI=1S/C6H6O4S.2BrH/c1-2-3(11)4(7)5(8)6(9)10;;/h2H2,1H3,(H,9,10);2*1H
InChIKeyOUAVPIZCKBPEDI-UHFFFAOYSA-N
XLogP1.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.00
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide?
The IUPAC name of 2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide (CID 87846390) is 2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide.
What is the SMILES notation for 2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide?
The canonical SMILES for 2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide is Br.Br.CCC(=S)C(=O)C(=O)C(=O)O.
What is the InChIKey of 2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide?
The InChIKey is OUAVPIZCKBPEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S.2BrH/c1-2-3(11)4(7)5(8)6(9)10;;/h2H2,1H3,(H,9,10);2*1H.
What are the key properties of 2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide?
2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide has a molecular weight of 336.00 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide is sourced from PubChem (CID 87846390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).