2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide

C12H14BrClO2S — CID 104521284

IUPAC2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Cl)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrClO2S/c13-10-6-4-9(5-7-10)12(14)11-3-1-2-8-17(11,15)16/h4-7,11-12H,1-3,8H2
InChIKeyLRYKPOICEOXOFF-UHFFFAOYSA-N
MW337.67 g/mol
LogP3.70
Rot. Bonds2

About 2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide

2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide (PubChem CID 104521284) has the molecular formula C12H14BrClO2S and a molecular weight of 337.67 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide
PubChem CID104521284
Molecular FormulaC12H14BrClO2S
Molecular Weight337.67 g/mol
Exact Mass335.96
IUPAC Name2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Cl)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrClO2S/c13-10-6-4-9(5-7-10)12(14)11-3-1-2-8-17(11,15)16/h4-7,11-12H,1-3,8H2
InChIKeyLRYKPOICEOXOFF-UHFFFAOYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.67
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521271
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521707
2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide
CID 104521280
2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide
CID 104521488
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521661
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521373
2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide
CID 104521504
2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide
CID 164655231
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521361
(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518399

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide?
The IUPAC name of 2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide (CID 104521284) is 2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide is O=S1(=O)CCCCC1C(Cl)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide?
The InChIKey is LRYKPOICEOXOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2S/c13-10-6-4-9(5-7-10)12(14)11-3-1-2-8-17(11,15)16/h4-7,11-12H,1-3,8H2.
What are the key properties of 2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide?
2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide has a molecular weight of 337.67 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).