[4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium

C13H12BrO3S+ — CID 174372307

IUPAC[4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium
SMILESCC1(C)OC(c2ccc(C[S+]=O)cc2)=C(Br)C1=O
InChIInChI=1S/C13H12BrO3S/c1-13(2)12(15)10(14)11(17-13)9-5-3-8(4-6-9)7-18-16/h3-6H,7H2,1-2H3/q+1
InChIKeyHAHWSPQKTSIZNS-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.06
Rot. Bonds3

About [4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium

[4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium (PubChem CID 174372307) has the molecular formula C13H12BrO3S+ and a molecular weight of 328.21 g/mol. Its IUPAC name is [4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium.

Molecular Properties

Compound Name[4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium
PubChem CID174372307
Molecular FormulaC13H12BrO3S+
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name[4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium
SMILESCC1(C)OC(c2ccc(C[S+]=O)cc2)=C(Br)C1=O
InChIInChI=1S/C13H12BrO3S/c1-13(2)12(15)10(14)11(17-13)9-5-3-8(4-6-9)7-18-16/h3-6H,7H2,1-2H3/q+1
InChIKeyHAHWSPQKTSIZNS-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, bromo(5-(4-methylphenyl)-3-oxo-2(3H)-furanylidene)-, methyl ester, (Z)-
CID 3073478
[4-(5,5-Dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate
CID 174373849
2,2-Dimethyl-5-p-tolyl-furan-3-one
CID 14492342
[4-(5,5-Dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid
CID 174373850
4-Bromo-5-(4-methylphenyl)furan-2,3-dione
CID 13229871
4-Bromo-2,2-dimethyl-5-[4-(methylsulfonyl)phenyl]-3(2h)-furanone
CID 18385727
4-bromo-2,2-dimethyl-5-{4-(methylthio)phenyl}-3(2H)-furanone
CID 18385925
4-Bromo-2,2-dimethyl-5-(4-(methylsulfinyl)phenyl)furan-3(2h)-one
CID 18385949
4-(3-Bromo-5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)benzonitrile
CID 66643774
4-Bromo-2,2-dimethyl-5-(4-methylphenyl)furan-3-one
CID 68204774
4-bromo-2-ethyl-2-methy-5-{4-(methylsulfonyl)-phenyl}-3(2H)-furanone
CID 70002060
4-Bromo-5-(4-iodophenyl)-2,2-dimethylfuran-3-one
CID 70880272

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium?
The IUPAC name of [4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium (CID 174372307) is [4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium.
What is the SMILES notation for [4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium?
The canonical SMILES for [4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium is CC1(C)OC(c2ccc(C[S+]=O)cc2)=C(Br)C1=O.
What is the InChIKey of [4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium?
The InChIKey is HAHWSPQKTSIZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrO3S/c1-13(2)12(15)10(14)11(17-13)9-5-3-8(4-6-9)7-18-16/h3-6H,7H2,1-2H3/q+1.
What are the key properties of [4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium?
[4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium has a molecular weight of 328.21 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)phenyl]methyl-oxosulfanium is sourced from PubChem (CID 174372307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).