6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol

C13H17BrO3S — CID 65146063

IUPAC6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol
SMILESCS(=O)(=O)CCC1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H17BrO3S/c1-18(16,17)7-6-13(15)5-4-10-8-12(14)3-2-11(10)9-13/h2-3,8,15H,4-7,9H2,1H3
InChIKeyNNILUESTNQREBP-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.10
Rot. Bonds3

About 6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol

6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol (PubChem CID 65146063) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol
PubChem CID65146063
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol
SMILESCS(=O)(=O)CCC1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H17BrO3S/c1-18(16,17)7-6-13(15)5-4-10-8-12(14)3-2-11(10)9-13/h2-3,8,15H,4-7,9H2,1H3
InChIKeyNNILUESTNQREBP-UHFFFAOYSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

C10H10BrNaO4S
CID 44119135
6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid
CID 44119136
6-bromo-2-methyl-3,4-dihydro-1H-naphthalen-2-ol
CID 63632554
7-bromo-2-[chloro-[hydroxy(dimethyl)-lambda4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol
CID 90851354
(2R)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid
CID 26966636
(2S)-6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-sulfonic acid
CID 26966639
6-bromo-2-ethyl-3,4-dihydro-1H-naphthalen-2-ol
CID 63631152
6-bromo-2-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
CID 63631154
6-bromo-2-(2-ethylhexyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 63631677
6-bromo-2-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 63632719
6-bromo-2-propyl-3,4-dihydro-1H-naphthalen-2-ol
CID 63632723
6-bromo-2-(2-methylbutyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 65145586

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol?
The IUPAC name of 6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol (CID 65146063) is 6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol.
What is the SMILES notation for 6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol?
The canonical SMILES for 6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol is CS(=O)(=O)CCC1(O)CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol?
The InChIKey is NNILUESTNQREBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-18(16,17)7-6-13(15)5-4-10-8-12(14)3-2-11(10)9-13/h2-3,8,15H,4-7,9H2,1H3.
What are the key properties of 6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol?
6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol has a molecular weight of 333.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-naphthalen-2-ol is sourced from PubChem (CID 65146063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).