[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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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).