2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide

C16H23BrO2S — CID 104521706

IUPAC2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide
SMILESCCc1ccc(C(Br)C2CCCCS2(=O)=O)cc1CC
InChIInChI=1S/C16H23BrO2S/c1-3-12-8-9-14(11-13(12)4-2)16(17)15-7-5-6-10-20(15,18)19/h8-9,11,15-16H,3-7,10H2,1-2H3
InChIKeyRYIYWRPEBXHOJK-UHFFFAOYSA-N
MW359.33 g/mol
LogP4.21
Rot. Bonds4

About 2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide

2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide (PubChem CID 104521706) has the molecular formula C16H23BrO2S and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide
PubChem CID104521706
Molecular FormulaC16H23BrO2S
Molecular Weight359.33 g/mol
Exact Mass358.06
IUPAC Name2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide
SMILESCCc1ccc(C(Br)C2CCCCS2(=O)=O)cc1CC
InChIInChI=1S/C16H23BrO2S/c1-3-12-8-9-14(11-13(12)4-2)16(17)15-7-5-6-10-20(15,18)19/h8-9,11,15-16H,3-7,10H2,1-2H3
InChIKeyRYIYWRPEBXHOJK-UHFFFAOYSA-N
XLogP4.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 54.21
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-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide
CID 104521488
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652
2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide
CID 104521504
2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide
CID 107294474
(2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol
CID 104521199
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
CID 104521500
2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 106866668
3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol
CID 104522717
2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide
CID 104521284
(1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol
CID 104521153
2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521271

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide (CID 104521706) is 2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide is CCc1ccc(C(Br)C2CCCCS2(=O)=O)cc1CC.
What is the InChIKey of 2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide?
The InChIKey is RYIYWRPEBXHOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2S/c1-3-12-8-9-14(11-13(12)4-2)16(17)15-7-5-6-10-20(15,18)19/h8-9,11,15-16H,3-7,10H2,1-2H3.
What are the key properties of 2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide?
2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide has a molecular weight of 359.33 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).