3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol

C8H8BrNO3S — CID 86713186

IUPAC3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol
SMILESO=S1(=O)CC(O)(c2ccc(Br)cn2)C1
InChIInChI=1S/C8H8BrNO3S/c9-6-1-2-7(10-3-6)8(11)4-14(12,13)5-8/h1-3,11H,4-5H2
InChIKeyYWJHAFAWORXDTC-UHFFFAOYSA-N
MW278.13 g/mol
LogP0.46
Rot. Bonds1

About 3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol

3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol (PubChem CID 86713186) has the molecular formula C8H8BrNO3S and a molecular weight of 278.13 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol.

Molecular Properties

Compound Name3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol
PubChem CID86713186
Molecular FormulaC8H8BrNO3S
Molecular Weight278.13 g/mol
Exact Mass276.94
IUPAC Name3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol
SMILESO=S1(=O)CC(O)(c2ccc(Br)cn2)C1
InChIInChI=1S/C8H8BrNO3S/c9-6-1-2-7(10-3-6)8(11)4-14(12,13)5-8/h1-3,11H,4-5H2
InChIKeyYWJHAFAWORXDTC-UHFFFAOYSA-N
XLogP0.46
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-pyridinyl)cyclobutane-1-carboxylic acid
CID 67973232
1-(5-bromo-2-pyridinyl)cyclopropan-1-amine;dihydrochloride
CID 71742170
[1-(5-bromo-2-pyridinyl)cyclobutyl]carbamic acid
CID 138544182
[1-(5-bromo-2-pyridinyl)-3,3-difluorocyclobutyl]methanol
CID 169267474
[1-(5-bromo-2-pyridinyl)cyclopropyl]methanamine;dihydrochloride
CID 169448349
5-bromo-2-(4-fluorothian-4-yl)pyridine
CID 170987099
5-bromo-2-(2,3-dimethyloxiran-2-yl)pyridine
CID 129312070
N-(5-bromo-2-pyridinyl)formamide
CID 3267780
N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 60712565
N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 47131087
2-(3-azidooxetan-3-yl)-5-bromopyridine
CID 150881325
1-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)azetidin-3-ol
CID 162745565

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol?
The IUPAC name of 3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol (CID 86713186) is 3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol.
What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol?
The canonical SMILES for 3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol is O=S1(=O)CC(O)(c2ccc(Br)cn2)C1.
What is the InChIKey of 3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol?
The InChIKey is YWJHAFAWORXDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3S/c9-6-1-2-7(10-3-6)8(11)4-14(12,13)5-8/h1-3,11H,4-5H2.
What are the key properties of 3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol?
3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol has a molecular weight of 278.13 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-pyridinyl)-1,1-dioxothietan-3-ol is sourced from PubChem (CID 86713186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).