6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid

C8H16O7S2 — CID 175335034

IUPAC6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid
SMILESCC(C)(CCC(=O)O)C(C(O)S(=O)O)S(=O)O
InChIInChI=1S/C8H16O7S2/c1-8(2,4-3-5(9)10)6(16(12)13)7(11)17(14)15/h6-7,11H,3-4H2,1-2H3,(H,9,10)(H,12,13)(H,14,15)
InChIKeyZIYQPAGBIDRYRN-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.01
Rot. Bonds7

About 6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid

6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid (PubChem CID 175335034) has the molecular formula C8H16O7S2 and a molecular weight of 288.34 g/mol. Its IUPAC name is 6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid.

Molecular Properties

Compound Name6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid
PubChem CID175335034
Molecular FormulaC8H16O7S2
Molecular Weight288.34 g/mol
Exact Mass288.03
IUPAC Name6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid
SMILESCC(C)(CCC(=O)O)C(C(O)S(=O)O)S(=O)O
InChIInChI=1S/C8H16O7S2/c1-8(2,4-3-5(9)10)6(16(12)13)7(11)17(14)15/h6-7,11H,3-4H2,1-2H3,(H,9,10)(H,12,13)(H,14,15)
InChIKeyZIYQPAGBIDRYRN-UHFFFAOYSA-N
XLogP0.01
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060
2,2-dimethylbutane-1,1,4-tricarboxylic acid
CID 86125783
7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid
CID 23330251
5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid
CID 88787051
5-(aminomethyl)-4,4-dimethylheptanoic acid
CID 87933136
5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid
CID 88786161
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963
4-amino-4-methylpentanoic acid
CID 158438218
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
4-formamido-4-sulfinopentanoic acid
CID 174786411
5-methoxycarbonyl-4,4-dimethylheptanoic acid
CID 142079394

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid?
The IUPAC name of 6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid (CID 175335034) is 6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid.
What is the SMILES notation for 6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid?
The canonical SMILES for 6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid is CC(C)(CCC(=O)O)C(C(O)S(=O)O)S(=O)O.
What is the InChIKey of 6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid?
The InChIKey is ZIYQPAGBIDRYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O7S2/c1-8(2,4-3-5(9)10)6(16(12)13)7(11)17(14)15/h6-7,11H,3-4H2,1-2H3,(H,9,10)(H,12,13)(H,14,15).
What are the key properties of 6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid?
6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid is sourced from PubChem (CID 175335034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).