2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol

C17H18BrFO2S — CID 145184215

IUPAC2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol
SMILESCc1ccc(SC(c2ccc(Br)cc2F)C(CO)CO)cc1
InChIInChI=1S/C17H18BrFO2S/c1-11-2-5-14(6-3-11)22-17(12(9-20)10-21)15-7-4-13(18)8-16(15)19/h2-8,12,17,20-21H,9-10H2,1H3
InChIKeyWOJAZZMLHCZULD-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.33
Rot. Bonds6

About 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol

2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol (PubChem CID 145184215) has the molecular formula C17H18BrFO2S and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol
PubChem CID145184215
Molecular FormulaC17H18BrFO2S
Molecular Weight385.30 g/mol
Exact Mass384.02
IUPAC Name2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol
SMILESCc1ccc(SC(c2ccc(Br)cc2F)C(CO)CO)cc1
InChIInChI=1S/C17H18BrFO2S/c1-11-2-5-14(6-3-11)22-17(12(9-20)10-21)15-7-4-13(18)8-16(15)19/h2-8,12,17,20-21H,9-10H2,1H3
InChIKeyWOJAZZMLHCZULD-UHFFFAOYSA-N
XLogP4.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol (CID 145184215) is 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol is Cc1ccc(SC(c2ccc(Br)cc2F)C(CO)CO)cc1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol?
The InChIKey is WOJAZZMLHCZULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO2S/c1-11-2-5-14(6-3-11)22-17(12(9-20)10-21)15-7-4-13(18)8-16(15)19/h2-8,12,17,20-21H,9-10H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol?
2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol has a molecular weight of 385.30 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propane-1,3-diol is sourced from PubChem (CID 145184215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).