2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide

C10H11Br3O2S2 — CID 104521679

IUPAC2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Br)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H11Br3O2S2/c11-6-5-7(16-10(6)13)9(12)8-3-1-2-4-17(8,14)15/h5,8-9H,1-4H2
InChIKeyXTAHZXCBUVUCAZ-UHFFFAOYSA-N
MW467.04 g/mol
LogP4.68
Rot. Bonds2

About 2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide

2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide (PubChem CID 104521679) has the molecular formula C10H11Br3O2S2 and a molecular weight of 467.04 g/mol. Its IUPAC name is 2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide
PubChem CID104521679
Molecular FormulaC10H11Br3O2S2
Molecular Weight467.04 g/mol
Exact Mass463.78
IUPAC Name2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Br)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H11Br3O2S2/c11-6-5-7(16-10(6)13)9(12)8-3-1-2-4-17(8,14)15/h5,8-9H,1-4H2
InChIKeyXTAHZXCBUVUCAZ-UHFFFAOYSA-N
XLogP4.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.04
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene
CID 80534412
(5-bromo-4-chlorothiophen-2-yl)-(1,1-dioxothian-2-yl)methanamine
CID 104519017
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
CID 104521500
N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104518986
2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521585
2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide
CID 104521706
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652
2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide
CID 104521507
(S)-cyclohexyl-(4,5-dibromothiophen-2-yl)methanamine;hydrochloride
CID 171235188
2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide
CID 104521504
cyclobutyl-(4,5-dibromothiophen-2-yl)methanamine
CID 80533020
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 102836632

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide (CID 104521679) is 2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide is O=S1(=O)CCCCC1C(Br)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide?
The InChIKey is XTAHZXCBUVUCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br3O2S2/c11-6-5-7(16-10(6)13)9(12)8-3-1-2-4-17(8,14)15/h5,8-9H,1-4H2.
What are the key properties of 2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide?
2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide has a molecular weight of 467.04 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).