2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol

C12H16BrNO3S — CID 59525637

IUPAC2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol
SMILESO=S1(=O)CCC(C(O)Cc2cccc(Br)n2)CC1
InChIInChI=1S/C12H16BrNO3S/c13-12-3-1-2-10(14-12)8-11(15)9-4-6-18(16,17)7-5-9/h1-3,9,11,15H,4-8H2
InChIKeyILHKDXOWSPOCMR-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.57
Rot. Bonds3

About 2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol

2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol (PubChem CID 59525637) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol.

Molecular Properties

Compound Name2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol
PubChem CID59525637
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol
SMILESO=S1(=O)CCC(C(O)Cc2cccc(Br)n2)CC1
InChIInChI=1S/C12H16BrNO3S/c13-12-3-1-2-10(14-12)8-11(15)9-4-6-18(16,17)7-5-9/h1-3,9,11,15H,4-8H2
InChIKeyILHKDXOWSPOCMR-UHFFFAOYSA-N
XLogP1.57
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(6-bromo-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 58335258
2-(5-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336371
1-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenyl)ethanol
CID 64904593
1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol
CID 66461707
2-(6-bromo-2-pyridinyl)-1-(1-methylpyrazol-4-yl)ethanol
CID 59525951
[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol
CID 115050223
2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336404
1-(1,1-dioxothiolan-3-yl)-2-(1,3-thiazol-5-yl)ethanol
CID 112642657
(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
CID 93324806
6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 113343275
1-[(1S,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-2-(6-bromo-2-pyridinyl)ethanone
CID 158044956
6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
CID 63963890

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol?
The IUPAC name of 2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol (CID 59525637) is 2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol.
What is the SMILES notation for 2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol?
The canonical SMILES for 2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol is O=S1(=O)CCC(C(O)Cc2cccc(Br)n2)CC1.
What is the InChIKey of 2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol?
The InChIKey is ILHKDXOWSPOCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c13-12-3-1-2-10(14-12)8-11(15)9-4-6-18(16,17)7-5-9/h1-3,9,11,15H,4-8H2.
What are the key properties of 2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol?
2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol has a molecular weight of 334.24 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-pyridinyl)-1-(1,1-dioxothian-4-yl)ethanol is sourced from PubChem (CID 59525637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).