1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene

C21H21BrO2S — CID 151730375

IUPAC1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene
SMILESCOc1ccc(CSc2cc(OCCCBr)c3ccccc3c2)cc1
InChIInChI=1S/C21H21BrO2S/c1-23-18-9-7-16(8-10-18)15-25-19-13-17-5-2-3-6-20(17)21(14-19)24-12-4-11-22/h2-3,5-10,13-14H,4,11-12,15H2,1H3
InChIKeyRKKXWPRRYQFHAT-UHFFFAOYSA-N
MW417.37 g/mol
LogP6.30
Rot. Bonds8

About 1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene

1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene (PubChem CID 151730375) has the molecular formula C21H21BrO2S and a molecular weight of 417.37 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene
PubChem CID151730375
Molecular FormulaC21H21BrO2S
Molecular Weight417.37 g/mol
Exact Mass416.04
IUPAC Name1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene
SMILESCOc1ccc(CSc2cc(OCCCBr)c3ccccc3c2)cc1
InChIInChI=1S/C21H21BrO2S/c1-23-18-9-7-16(8-10-18)15-25-19-13-17-5-2-3-6-20(17)21(14-19)24-12-4-11-22/h2-3,5-10,13-14H,4,11-12,15H2,1H3
InChIKeyRKKXWPRRYQFHAT-UHFFFAOYSA-N
XLogP6.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene?
The IUPAC name of 1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene (CID 151730375) is 1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene.
What is the SMILES notation for 1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene?
The canonical SMILES for 1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene is COc1ccc(CSc2cc(OCCCBr)c3ccccc3c2)cc1.
What is the InChIKey of 1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene?
The InChIKey is RKKXWPRRYQFHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO2S/c1-23-18-9-7-16(8-10-18)15-25-19-13-17-5-2-3-6-20(17)21(14-19)24-12-4-11-22/h2-3,5-10,13-14H,4,11-12,15H2,1H3.
What are the key properties of 1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene?
1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene has a molecular weight of 417.37 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-3-[(4-methoxyphenyl)methylsulfanyl]naphthalene is sourced from PubChem (CID 151730375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).