1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol

C7H13BrO3S — CID 155010276

IUPAC1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol
SMILESO=S1(=O)CCC(CC(O)CBr)C1
InChIInChI=1S/C7H13BrO3S/c8-4-7(9)3-6-1-2-12(10,11)5-6/h6-7,9H,1-5H2
InChIKeyLTQVBJWGQJSSIO-UHFFFAOYSA-N
MW257.15 g/mol
LogP0.57
Rot. Bonds3

About 1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol

1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol (PubChem CID 155010276) has the molecular formula C7H13BrO3S and a molecular weight of 257.15 g/mol. Its IUPAC name is 1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol
PubChem CID155010276
Molecular FormulaC7H13BrO3S
Molecular Weight257.15 g/mol
Exact Mass255.98
IUPAC Name1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol
SMILESO=S1(=O)CCC(CC(O)CBr)C1
InChIInChI=1S/C7H13BrO3S/c8-4-7(9)3-6-1-2-12(10,11)5-6/h6-7,9H,1-5H2
InChIKeyLTQVBJWGQJSSIO-UHFFFAOYSA-N
XLogP0.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 105090384
1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-ol
CID 105111757
1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol
CID 105110471
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
CID 84779133
(2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol
CID 61150575
1-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107065641
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622
2-(1,1-dioxothiolan-3-yl)-1-naphthalen-1-ylethanol
CID 105092607
1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 105108962
1-(3,4-dihydro-2H-pyran-6-yl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 102649648
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol?
The IUPAC name of 1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol (CID 155010276) is 1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol?
The canonical SMILES for 1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol is O=S1(=O)CCC(CC(O)CBr)C1.
What is the InChIKey of 1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol?
The InChIKey is LTQVBJWGQJSSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO3S/c8-4-7(9)3-6-1-2-12(10,11)5-6/h6-7,9H,1-5H2.
What are the key properties of 1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol?
1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol has a molecular weight of 257.15 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol is sourced from PubChem (CID 155010276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).