1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene

C14H19BrO2S — CID 63195866

IUPAC1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene
SMILESCS(=O)(=O)CCCC1CCc2ccccc2C1Br
InChIInChI=1S/C14H19BrO2S/c1-18(16,17)10-4-6-12-9-8-11-5-2-3-7-13(11)14(12)15/h2-3,5,7,12,14H,4,6,8-10H2,1H3
InChIKeySDWMDFGBJHTBQH-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.51
Rot. Bonds4

About 1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene

1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 63195866) has the molecular formula C14H19BrO2S and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID63195866
Molecular FormulaC14H19BrO2S
Molecular Weight331.28 g/mol
Exact Mass330.03
IUPAC Name1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene
SMILESCS(=O)(=O)CCCC1CCc2ccccc2C1Br
InChIInChI=1S/C14H19BrO2S/c1-18(16,17)10-4-6-12-9-8-11-5-2-3-7-13(11)14(12)15/h2-3,5,7,12,14H,4,6,8-10H2,1H3
InChIKeySDWMDFGBJHTBQH-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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

1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene
CID 104649053
N-methyl-6-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63191536
1-bromo-2-(2-butoxyethyl)-1,2,3,4-tetrahydronaphthalene
CID 55192835
1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one
CID 65407807
5-bromo-6-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63472788
2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 10856608
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-methylsulfonylbutan-1-amine
CID 115820859
2-[3-methylsulfonylpropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethanol
CID 111333650
1-bromo-2-[(3,5-dimethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63473353
2-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 106729008
6-(3-ethylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 65098347
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115820368

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene (CID 63195866) is 1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene is CS(=O)(=O)CCCC1CCc2ccccc2C1Br.
What is the InChIKey of 1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is SDWMDFGBJHTBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-18(16,17)10-4-6-12-9-8-11-5-2-3-7-13(11)14(12)15/h2-3,5,7,12,14H,4,6,8-10H2,1H3.
What are the key properties of 1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene?
1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 331.28 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 63195866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).