5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene

C14H19BrO2S — CID 65000038

IUPAC5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene
SMILESCC(C)(CBr)CS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C14H19BrO2S/c1-14(2,9-15)10-18(16,17)13-7-6-11-4-3-5-12(11)8-13/h6-8H,3-5,9-10H2,1-2H3
InChIKeyUEWJUBGWVPACBU-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.37
Rot. Bonds4

About 5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene

5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene (PubChem CID 65000038) has the molecular formula C14H19BrO2S and a molecular weight of 331.28 g/mol. Its IUPAC name is 5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene
PubChem CID65000038
Molecular FormulaC14H19BrO2S
Molecular Weight331.28 g/mol
Exact Mass330.03
IUPAC Name5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene
SMILESCC(C)(CBr)CS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C14H19BrO2S/c1-14(2,9-15)10-18(16,17)13-7-6-11-4-3-5-12(11)8-13/h6-8H,3-5,9-10H2,1-2H3
InChIKeyUEWJUBGWVPACBU-UHFFFAOYSA-N
XLogP3.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,2-dimethylpropan-1-ol
CID 116853101
5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene
CID 64998596
N-(1-bromo-2-methylbutan-2-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 114293826
N-(4-bromo-2,2-dimethylbutyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 106145778
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
2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)propan-1-ol
CID 116855244
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)pentan-2-one
CID 64642185
6-propan-2-ylsulfonyl-1,2,3,4-tetrahydronaphthalene
CID 117031949
6-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylhexan-2-amine
CID 64647032
N-ethyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 43212855

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene?
The IUPAC name of 5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene (CID 65000038) is 5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene?
The canonical SMILES for 5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene is CC(C)(CBr)CS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene?
The InChIKey is UEWJUBGWVPACBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-14(2,9-15)10-18(16,17)13-7-6-11-4-3-5-12(11)8-13/h6-8H,3-5,9-10H2,1-2H3.
What are the key properties of 5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene?
5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene has a molecular weight of 331.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2,2-dimethylpropyl)sulfonyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 65000038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).