(4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid

C10H17BrO5S — CID 167512910

IUPAC(4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid
SMILESCC(=O)OCC1CC(OC(C)=O)CCO1.SBr
InChIInChI=1S/C10H16O5.BrHS/c1-7(11)14-6-10-5-9(3-4-13-10)15-8(2)12;1-2/h9-10H,3-6H2,1-2H3;2H
InChIKeyBVFZJWKQCPSITQ-UHFFFAOYSA-N
MW329.21 g/mol
LogP1.89
Rot. Bonds3

About (4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid

(4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid (PubChem CID 167512910) has the molecular formula C10H17BrO5S and a molecular weight of 329.21 g/mol. Its IUPAC name is (4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid.

Molecular Properties

Compound Name(4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid
PubChem CID167512910
Molecular FormulaC10H17BrO5S
Molecular Weight329.21 g/mol
Exact Mass328.00
IUPAC Name(4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid
SMILESCC(=O)OCC1CC(OC(C)=O)CCO1.SBr
InChIInChI=1S/C10H16O5.BrHS/c1-7(11)14-6-10-5-9(3-4-13-10)15-8(2)12;1-2/h9-10H,3-6H2,1-2H3;2H
InChIKeyBVFZJWKQCPSITQ-UHFFFAOYSA-N
XLogP1.89
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 88574739
CID 88574739
ethyl (Z)-4-(4-acetyloxyoxan-2-yl)-3-methylbut-2-enoate
CID 142150182
[(2S)-2-[(4-methylcyclohexa-1,3-dien-1-yl)sulfanyloxymethyl]oxan-4-yl] acetate
CID 146384345
[(2R,4S)-2-methoxyoxan-4-yl] acetate
CID 153373300
[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168951492
3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
CID 142342543
[(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 57268816
(4-acetyloxy-3-hydroxyoxan-2-yl)methyl acetate
CID 78001217
acetic acid;3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
CID 142342542
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 144683652

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid?
The IUPAC name of (4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid (CID 167512910) is (4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid.
What is the SMILES notation for (4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid?
The canonical SMILES for (4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid is CC(=O)OCC1CC(OC(C)=O)CCO1.SBr.
What is the InChIKey of (4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid?
The InChIKey is BVFZJWKQCPSITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5.BrHS/c1-7(11)14-6-10-5-9(3-4-13-10)15-8(2)12;1-2/h9-10H,3-6H2,1-2H3;2H.
What are the key properties of (4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid?
(4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid has a molecular weight of 329.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyoxan-2-yl)methyl acetate;thiohypobromous acid is sourced from PubChem (CID 167512910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).