3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol

C11H11BrF2O3S — CID 114165872

IUPAC3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C11H11BrF2O3S/c12-8-1-2-9(13)7(10(8)14)5-11(15)3-4-18(16,17)6-11/h1-2,15H,3-6H2
InChIKeyMMSFAWYNSARELV-UHFFFAOYSA-N
MW341.17 g/mol
LogP1.82
Rot. Bonds2

About 3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol

3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol (PubChem CID 114165872) has the molecular formula C11H11BrF2O3S and a molecular weight of 341.17 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol
PubChem CID114165872
Molecular FormulaC11H11BrF2O3S
Molecular Weight341.17 g/mol
Exact Mass339.96
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CCC(O)(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C11H11BrF2O3S/c12-8-1-2-9(13)7(10(8)14)5-11(15)3-4-18(16,17)6-11/h1-2,15H,3-6H2
InChIKeyMMSFAWYNSARELV-UHFFFAOYSA-N
XLogP1.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
CID 65146090
4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
CID 106265494
[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methanol
CID 106273685
4-bromo-3-fluoro-2-[(1-hydroxycyclopropyl)methyl]phenol
CID 117406412
1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 106264797
3-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxothiolan-3-ol
CID 65145455
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 106265387
2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 106266312
1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272523
4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol
CID 106265398
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methyl]ethanamine
CID 106271392
3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine
CID 106273472

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol (CID 114165872) is 3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol is O=S1(=O)CCC(O)(Cc2c(F)ccc(Br)c2F)C1.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
The InChIKey is MMSFAWYNSARELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O3S/c12-8-1-2-9(13)7(10(8)14)5-11(15)3-4-18(16,17)6-11/h1-2,15H,3-6H2.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol?
3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol has a molecular weight of 341.17 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 114165872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).