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

C13H16BrFO3S — CID 79711236

IUPAC3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
SMILESO=S1(=O)CCC(C(CO)Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C13H16BrFO3S/c14-12-4-9(5-13(15)6-12)3-11(7-16)10-1-2-19(17,18)8-10/h4-6,10-11,16H,1-3,7-8H2
InChIKeyZPASYMZWIBFFGX-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.17
Rot. Bonds4

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

3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol (PubChem CID 79711236) has the molecular formula C13H16BrFO3S and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
PubChem CID79711236
Molecular FormulaC13H16BrFO3S
Molecular Weight351.24 g/mol
Exact Mass350.00
IUPAC Name3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
SMILESO=S1(=O)CCC(C(CO)Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C13H16BrFO3S/c14-12-4-9(5-13(15)6-12)3-11(7-16)10-1-2-19(17,18)8-10/h4-6,10-11,16H,1-3,7-8H2
InChIKeyZPASYMZWIBFFGX-UHFFFAOYSA-N
XLogP2.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 113456071
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
2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 66023413
3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023856
1-bromo-3-(3-bromo-2-cyclopentylpropyl)-5-fluorobenzene
CID 112570523
3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66024303
2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
CID 115822685
2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143562
2-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)propan-1-ol
CID 66362849
1-(3-bromo-5-fluorophenyl)-3-cyclopropylbutan-2-ol
CID 115822808
(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
CID 93324806

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol (CID 79711236) is 3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol is O=S1(=O)CCC(C(CO)Cc2cc(F)cc(Br)c2)C1.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The InChIKey is ZPASYMZWIBFFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3S/c14-12-4-9(5-13(15)6-12)3-11(7-16)10-1-2-19(17,18)8-10/h4-6,10-11,16H,1-3,7-8H2.
What are the key properties of 3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol has a molecular weight of 351.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol is sourced from PubChem (CID 79711236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).