3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol

C12H16BrNO3S — CID 113456071

IUPAC3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
SMILESO=S1(=O)CCC(C(CO)Cc2cncc(Br)c2)C1
InChIInChI=1S/C12H16BrNO3S/c13-12-4-9(5-14-6-12)3-11(7-15)10-1-2-18(16,17)8-10/h4-6,10-11,15H,1-3,7-8H2
InChIKeyIGYWZHDXCZFVSB-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.43
Rot. Bonds4

About 3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol

3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol (PubChem CID 113456071) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
PubChem CID113456071
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
SMILESO=S1(=O)CCC(C(CO)Cc2cncc(Br)c2)C1
InChIInChI=1S/C12H16BrNO3S/c13-12-4-9(5-14-6-12)3-11(7-15)10-1-2-18(16,17)8-10/h4-6,10-11,15H,1-3,7-8H2
InChIKeyIGYWZHDXCZFVSB-UHFFFAOYSA-N
XLogP1.43
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 79711236
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023416
3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023421
3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023856
1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105181281
3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66024303
2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 66023413
2-(5-bromo-3-pyridinyl)-1-cycloheptylethanol
CID 104800221
2-(5-bromo-3-pyridinyl)-1-(4-propan-2-ylcyclohexyl)ethanol
CID 104800225
2-(5-bromo-3-pyridinyl)-1-piperidin-4-ylethanol
CID 104802357
N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 104796937
3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66048206

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol (CID 113456071) is 3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol is O=S1(=O)CCC(C(CO)Cc2cncc(Br)c2)C1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The InChIKey is IGYWZHDXCZFVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c13-12-4-9(5-14-6-12)3-11(7-15)10-1-2-18(16,17)8-10/h4-6,10-11,15H,1-3,7-8H2.
What are the key properties of 3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol has a molecular weight of 334.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol is sourced from PubChem (CID 113456071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).