3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol

C11H12BrFO3S — CID 65146090

IUPAC3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(Cc2cc(Br)ccc2F)C1
InChIInChI=1S/C11H12BrFO3S/c12-9-1-2-10(13)8(5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5,14H,3-4,6-7H2
InChIKeySKAHVGJHWQANSG-UHFFFAOYSA-N
MW323.18 g/mol
LogP1.68
Rot. Bonds2

About 3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol

3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol (PubChem CID 65146090) has the molecular formula C11H12BrFO3S and a molecular weight of 323.18 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
PubChem CID65146090
Molecular FormulaC11H12BrFO3S
Molecular Weight323.18 g/mol
Exact Mass321.97
IUPAC Name3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(Cc2cc(Br)ccc2F)C1
InChIInChI=1S/C11H12BrFO3S/c12-9-1-2-10(13)8(5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5,14H,3-4,6-7H2
InChIKeySKAHVGJHWQANSG-UHFFFAOYSA-N
XLogP1.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]cycloheptan-1-ol
CID 65147295
3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol
CID 114165872
3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
CID 65145455
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentan-1-ol
CID 65153621
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol
CID 65151856
[1-[(5-bromo-2-fluorophenyl)methyl]cyclopropyl]methanamine
CID 66023755
4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178564
1-[(5-bromo-2-fluorophenyl)methyl]-2-ethylcyclohexan-1-ol
CID 65148904
N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424919
1-[(5-bromo-2-fluorophenyl)methyl]-2-methylcyclopentan-1-ol
CID 65154192
1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377629

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol (CID 65146090) is 3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol is O=S1(=O)CCC(O)(Cc2cc(Br)ccc2F)C1.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The InChIKey is SKAHVGJHWQANSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3S/c12-9-1-2-10(13)8(5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5,14H,3-4,6-7H2.
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol has a molecular weight of 323.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 65146090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).