3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one

C12H11BrO4S — CID 12741893

IUPAC3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one
SMILESO=C1C(COCCBr)=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H11BrO4S/c13-5-6-17-7-9-8-18(15,16)11-4-2-1-3-10(11)12(9)14/h1-4,8H,5-7H2
InChIKeyLNWWOJQJPARHAM-UHFFFAOYSA-N
MW331.19 g/mol
LogP1.95
Rot. Bonds4

About 3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one

3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one (PubChem CID 12741893) has the molecular formula C12H11BrO4S and a molecular weight of 331.19 g/mol. Its IUPAC name is 3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one
PubChem CID12741893
Molecular FormulaC12H11BrO4S
Molecular Weight331.19 g/mol
Exact Mass329.96
IUPAC Name3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one
SMILESO=C1C(COCCBr)=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H11BrO4S/c13-5-6-17-7-9-8-18(15,16)11-4-2-1-3-10(11)12(9)14/h1-4,8H,5-7H2
InChIKeyLNWWOJQJPARHAM-UHFFFAOYSA-N
XLogP1.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one?
The IUPAC name of 3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one (CID 12741893) is 3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one.
What is the SMILES notation for 3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one?
The canonical SMILES for 3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one is O=C1C(COCCBr)=CS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one?
The InChIKey is LNWWOJQJPARHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4S/c13-5-6-17-7-9-8-18(15,16)11-4-2-1-3-10(11)12(9)14/h1-4,8H,5-7H2.
What are the key properties of 3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one?
3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one has a molecular weight of 331.19 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethoxymethyl)-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 12741893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).