7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol

C13H18BrClO2S — CID 90851354

IUPAC7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol
SMILESCS(C)(O)C(Cl)C1(O)CCc2ccc(Br)cc2C1
InChIInChI=1S/C13H18BrClO2S/c1-18(2,17)12(15)13(16)6-5-9-3-4-11(14)7-10(9)8-13/h3-4,7,12,16-17H,5-6,8H2,1-2H3
InChIKeyXUSLLLHRONKGFH-UHFFFAOYSA-N
MW353.71 g/mol
LogP3.77
Rot. Bonds2

About 7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol

7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol (PubChem CID 90851354) has the molecular formula C13H18BrClO2S and a molecular weight of 353.71 g/mol. Its IUPAC name is 7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol
PubChem CID90851354
Molecular FormulaC13H18BrClO2S
Molecular Weight353.71 g/mol
Exact Mass351.99
IUPAC Name7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol
SMILESCS(C)(O)C(Cl)C1(O)CCc2ccc(Br)cc2C1
InChIInChI=1S/C13H18BrClO2S/c1-18(2,17)12(15)13(16)6-5-9-3-4-11(14)7-10(9)8-13/h3-4,7,12,16-17H,5-6,8H2,1-2H3
InChIKeyXUSLLLHRONKGFH-UHFFFAOYSA-N
XLogP3.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.71
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol?
The IUPAC name of 7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol (CID 90851354) is 7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol.
What is the SMILES notation for 7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol?
The canonical SMILES for 7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol is CS(C)(O)C(Cl)C1(O)CCc2ccc(Br)cc2C1.
What is the InChIKey of 7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol?
The InChIKey is XUSLLLHRONKGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO2S/c1-18(2,17)12(15)13(16)6-5-9-3-4-11(14)7-10(9)8-13/h3-4,7,12,16-17H,5-6,8H2,1-2H3.
What are the key properties of 7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol?
7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol has a molecular weight of 353.71 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[chloro-[hydroxy(dimethyl)-λ4-sulfanyl]methyl]-3,4-dihydro-1H-naphthalen-2-ol is sourced from PubChem (CID 90851354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).