2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene

C14H12BrFOS — CID 55027388

IUPAC2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene
SMILESCOc1ccc(CSc2ccc(F)cc2)cc1Br
InChIInChI=1S/C14H12BrFOS/c1-17-14-7-2-10(8-13(14)15)9-18-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3
InChIKeyLTVWGJHEHZFSMN-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.89
Rot. Bonds4

About 2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene

2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene (PubChem CID 55027388) has the molecular formula C14H12BrFOS and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene
PubChem CID55027388
Molecular FormulaC14H12BrFOS
Molecular Weight327.22 g/mol
Exact Mass325.98
IUPAC Name2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene
SMILESCOc1ccc(CSc2ccc(F)cc2)cc1Br
InChIInChI=1S/C14H12BrFOS/c1-17-14-7-2-10(8-13(14)15)9-18-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3
InChIKeyLTVWGJHEHZFSMN-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene?
The IUPAC name of 2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene (CID 55027388) is 2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene is COc1ccc(CSc2ccc(F)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene?
The InChIKey is LTVWGJHEHZFSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFOS/c1-17-14-7-2-10(8-13(14)15)9-18-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3.
What are the key properties of 2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene?
2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene has a molecular weight of 327.22 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybenzene is sourced from PubChem (CID 55027388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).