2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene

C18H15BrOS — CID 60623877

IUPAC2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene
SMILESBrc1cccc(OCCSc2ccc3ccccc3c2)c1
InChIInChI=1S/C18H15BrOS/c19-16-6-3-7-17(13-16)20-10-11-21-18-9-8-14-4-1-2-5-15(14)12-18/h1-9,12-13H,10-11H2
InChIKeyVJTHWMQPAJEGSH-UHFFFAOYSA-N
MW359.29 g/mol
LogP5.77
Rot. Bonds5

About 2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene

2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene (PubChem CID 60623877) has the molecular formula C18H15BrOS and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene
PubChem CID60623877
Molecular FormulaC18H15BrOS
Molecular Weight359.29 g/mol
Exact Mass358.00
IUPAC Name2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene
SMILESBrc1cccc(OCCSc2ccc3ccccc3c2)c1
InChIInChI=1S/C18H15BrOS/c19-16-6-3-7-17(13-16)20-10-11-21-18-9-8-14-4-1-2-5-15(14)12-18/h1-9,12-13H,10-11H2
InChIKeyVJTHWMQPAJEGSH-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.29
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
2-(2-bromoethylsulfanyl)naphthalene
CID 43519120
4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 55222834
1-bromo-3-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 63457183
3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 60626196
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole
CID 104588095
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 8875364
5-[2-(3-bromophenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63941811
2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639178

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene?
The IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene (CID 60623877) is 2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene is Brc1cccc(OCCSc2ccc3ccccc3c2)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene?
The InChIKey is VJTHWMQPAJEGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrOS/c19-16-6-3-7-17(13-16)20-10-11-21-18-9-8-14-4-1-2-5-15(14)12-18/h1-9,12-13H,10-11H2.
What are the key properties of 2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene?
2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene has a molecular weight of 359.29 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene is sourced from PubChem (CID 60623877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).