2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid

C6H8Br2O5S — CID 43827535

IUPAC2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CS(=O)(=O)C(Br)(Br)[C@@H]1O
InChIInChI=1S/C6H8Br2O5S/c7-6(8)5(11)3(1-4(9)10)2-14(6,12)13/h3,5,11H,1-2H2,(H,9,10)/t3-,5-/m1/s1
InChIKeySRYBSQDQJMPUPP-NQXXGFSBSA-N
MW352.00 g/mol
LogP0.31
Rot. Bonds2

About 2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid

2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid (PubChem CID 43827535) has the molecular formula C6H8Br2O5S and a molecular weight of 352.00 g/mol. Its IUPAC name is 2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid
PubChem CID43827535
Molecular FormulaC6H8Br2O5S
Molecular Weight352.00 g/mol
Exact Mass349.85
IUPAC Name2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CS(=O)(=O)C(Br)(Br)[C@@H]1O
InChIInChI=1S/C6H8Br2O5S/c7-6(8)5(11)3(1-4(9)10)2-14(6,12)13/h3,5,11H,1-2H2,(H,9,10)/t3-,5-/m1/s1
InChIKeySRYBSQDQJMPUPP-NQXXGFSBSA-N
XLogP0.31
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.00
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Hydroxy-1,1-dioxothiolan-3-yl)acetic acid
CID 79418206
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)propanoic acid
CID 79419231
2-(3-Hydroxy-1,1-dioxothian-4-yl)acetic acid
CID 82395415
Methyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)acetate
CID 84675963
2-[(3R,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid
CID 96616130
2-[(3S,4S)-3-hydroxy-1,1-dioxothian-4-yl]acetic acid
CID 96616131
2-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid
CID 105530666
methyl 2-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetate
CID 105530667
2-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid
CID 105530779
methyl 2-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]acetate
CID 105530780

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid (CID 43827535) is 2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid is O=C(O)C[C@@H]1CS(=O)(=O)C(Br)(Br)[C@@H]1O.
What is the InChIKey of 2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid?
The InChIKey is SRYBSQDQJMPUPP-NQXXGFSBSA-N. The full InChI is InChI=1S/C6H8Br2O5S/c7-6(8)5(11)3(1-4(9)10)2-14(6,12)13/h3,5,11H,1-2H2,(H,9,10)/t3-,5-/m1/s1.
What are the key properties of 2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid?
2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid has a molecular weight of 352.00 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-5,5-dibromo-4-hydroxy-1,1-dioxothiolan-3-yl]acetic acid is sourced from PubChem (CID 43827535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).