2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide

C12H17BrO2S2 — CID 104521500

IUPAC2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
SMILESCc1cc(C(Br)C2CCCCS2(=O)=O)c(C)s1
InChIInChI=1S/C12H17BrO2S2/c1-8-7-10(9(2)16-8)12(13)11-5-3-4-6-17(11,14)15/h7,11-12H,3-6H2,1-2H3
InChIKeyKERHMVMDCKZKOG-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.77
Rot. Bonds2

About 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide

2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide (PubChem CID 104521500) has the molecular formula C12H17BrO2S2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
PubChem CID104521500
Molecular FormulaC12H17BrO2S2
Molecular Weight337.30 g/mol
Exact Mass335.99
IUPAC Name2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
SMILESCc1cc(C(Br)C2CCCCS2(=O)=O)c(C)s1
InChIInChI=1S/C12H17BrO2S2/c1-8-7-10(9(2)16-8)12(13)11-5-3-4-6-17(11,14)15/h7,11-12H,3-6H2,1-2H3
InChIKeyKERHMVMDCKZKOG-UHFFFAOYSA-N
XLogP3.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.77
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

N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518620
2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide
CID 104521679
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652
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
3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene
CID 106828516
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521661
2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide
CID 104521504
3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane
CID 79762730
3-[2-adamantyl(bromo)methyl]-2,5-dimethylthiophene
CID 81096405
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]cyclohexanamine
CID 43096415
(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518749

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide (CID 104521500) is 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide is Cc1cc(C(Br)C2CCCCS2(=O)=O)c(C)s1.
What is the InChIKey of 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide?
The InChIKey is KERHMVMDCKZKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2S2/c1-8-7-10(9(2)16-8)12(13)11-5-3-4-6-17(11,14)15/h7,11-12H,3-6H2,1-2H3.
What are the key properties of 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide?
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide has a molecular weight of 337.30 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).