2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene

C15H14BrClO2S — CID 58404087

IUPAC2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene
SMILESCOCOCc1ccc(Sc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C15H14BrClO2S/c1-18-10-19-9-11-2-5-14(8-15(11)16)20-13-6-3-12(17)4-7-13/h2-8H,9-10H2,1H3
InChIKeyKSZFLILQNNMPRX-UHFFFAOYSA-N
MW373.70 g/mol
LogP5.37
Rot. Bonds6

About 2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene

2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene (PubChem CID 58404087) has the molecular formula C15H14BrClO2S and a molecular weight of 373.70 g/mol. Its IUPAC name is 2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene.

Molecular Properties

Compound Name2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene
PubChem CID58404087
Molecular FormulaC15H14BrClO2S
Molecular Weight373.70 g/mol
Exact Mass371.96
IUPAC Name2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene
SMILESCOCOCc1ccc(Sc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C15H14BrClO2S/c1-18-10-19-9-11-2-5-14(8-15(11)16)20-13-6-3-12(17)4-7-13/h2-8H,9-10H2,1H3
InChIKeyKSZFLILQNNMPRX-UHFFFAOYSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.70
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene?
The IUPAC name of 2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene (CID 58404087) is 2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene.
What is the SMILES notation for 2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene?
The canonical SMILES for 2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene is COCOCc1ccc(Sc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene?
The InChIKey is KSZFLILQNNMPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO2S/c1-18-10-19-9-11-2-5-14(8-15(11)16)20-13-6-3-12(17)4-7-13/h2-8H,9-10H2,1H3.
What are the key properties of 2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene?
2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene has a molecular weight of 373.70 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene is sourced from PubChem (CID 58404087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).