5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene

C16H23BrO2S — CID 64998596

IUPAC5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene
SMILESCCC(CC)(CBr)CS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H23BrO2S/c1-3-16(4-2,11-17)12-20(18,19)15-9-8-13-6-5-7-14(13)10-15/h8-10H,3-7,11-12H2,1-2H3
InChIKeyLLQTYPOPSSINEX-UHFFFAOYSA-N
MW359.33 g/mol
LogP4.15
Rot. Bonds6

About 5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene

5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene (PubChem CID 64998596) has the molecular formula C16H23BrO2S and a molecular weight of 359.33 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene
PubChem CID64998596
Molecular FormulaC16H23BrO2S
Molecular Weight359.33 g/mol
Exact Mass358.06
IUPAC Name5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene
SMILESCCC(CC)(CBr)CS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H23BrO2S/c1-3-16(4-2,11-17)12-20(18,19)15-9-8-13-6-5-7-14(13)10-15/h8-10H,3-7,11-12H2,1-2H3
InChIKeyLLQTYPOPSSINEX-UHFFFAOYSA-N
XLogP4.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 54.15
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

5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene
CID 65000038
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,2-dimethylpropan-1-ol
CID 116853101
N-(1-bromo-2-methylbutan-2-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 114293826
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pentan-2-amine
CID 64647030
6-butylsulfonyl-1,2,3,4-tetrahydronaphthalene
CID 158665045
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-propylpropan-2-amine
CID 64647431
N-ethyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 43212855
N-[3-(aminomethyl)pentan-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 61124769
N-[3-(hydroxymethyl)pentan-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 62520343
2-(2,3-dihydro-1H-inden-5-yloxymethyl)-2-ethylbutane-1-sulfonyl chloride
CID 65004081
4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene
CID 65004956
N-(2-methylbutan-2-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 26948836

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene?
The IUPAC name of 5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene (CID 64998596) is 5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene?
The canonical SMILES for 5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene is CCC(CC)(CBr)CS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene?
The InChIKey is LLQTYPOPSSINEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2S/c1-3-16(4-2,11-17)12-20(18,19)15-9-8-13-6-5-7-14(13)10-15/h8-10H,3-7,11-12H2,1-2H3.
What are the key properties of 5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene?
5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene has a molecular weight of 359.33 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 64998596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).