4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene

C12H15BrO2S — CID 165465965

IUPAC4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene
SMILESCOCCSc1cc(Br)ccc1OC1CC1
InChIInChI=1S/C12H15BrO2S/c1-14-6-7-16-12-8-9(13)2-5-11(12)15-10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3
InChIKeyYNUWJIKVWPBXOJ-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.73
Rot. Bonds6

About 4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene

4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene (PubChem CID 165465965) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene.

Molecular Properties

Compound Name4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene
PubChem CID165465965
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene
SMILESCOCCSc1cc(Br)ccc1OC1CC1
InChIInChI=1S/C12H15BrO2S/c1-14-6-7-16-12-8-9(13)2-5-11(12)15-10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3
InChIKeyYNUWJIKVWPBXOJ-UHFFFAOYSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene 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 4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene?
The IUPAC name of 4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene (CID 165465965) is 4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene.
What is the SMILES notation for 4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene?
The canonical SMILES for 4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene is COCCSc1cc(Br)ccc1OC1CC1.
What is the InChIKey of 4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene?
The InChIKey is YNUWJIKVWPBXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-14-6-7-16-12-8-9(13)2-5-11(12)15-10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3.
What are the key properties of 4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene?
4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene has a molecular weight of 303.22 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-cyclopropyloxy-2-(2-methoxyethylsulfanyl)benzene is sourced from PubChem (CID 165465965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).