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

C16H15BrF2O2S — CID 122669245

IUPAC2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propane-1,3-diol
SMILESOCC(CO)C(Sc1ccc(F)cc1)c1ccc(Br)cc1F
InChIInChI=1S/C16H15BrF2O2S/c17-11-1-6-14(15(19)7-11)16(10(8-20)9-21)22-13-4-2-12(18)3-5-13/h1-7,10,16,20-21H,8-9H2
InChIKeyXFVMZNIPTHTGLO-UHFFFAOYSA-N
MW389.26 g/mol
LogP4.16
Rot. Bonds6

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

2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propane-1,3-diol (PubChem CID 122669245) has the molecular formula C16H15BrF2O2S and a molecular weight of 389.26 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propane-1,3-diol
PubChem CID122669245
Molecular FormulaC16H15BrF2O2S
Molecular Weight389.26 g/mol
Exact Mass387.99
IUPAC Name2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propane-1,3-diol
SMILESOCC(CO)C(Sc1ccc(F)cc1)c1ccc(Br)cc1F
InChIInChI=1S/C16H15BrF2O2S/c17-11-1-6-14(15(19)7-11)16(10(8-20)9-21)22-13-4-2-12(18)3-5-13/h1-7,10,16,20-21H,8-9H2
InChIKeyXFVMZNIPTHTGLO-UHFFFAOYSA-N
XLogP4.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 54.16
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-fluorophenyl)sulfanylmethyl]propane-1,3-diol?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propane-1,3-diol (CID 122669245) is 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propane-1,3-diol.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propane-1,3-diol?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propane-1,3-diol is OCC(CO)C(Sc1ccc(F)cc1)c1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propane-1,3-diol?
The InChIKey is XFVMZNIPTHTGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2O2S/c17-11-1-6-14(15(19)7-11)16(10(8-20)9-21)22-13-4-2-12(18)3-5-13/h1-7,10,16,20-21H,8-9H2.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propane-1,3-diol?
2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propane-1,3-diol has a molecular weight of 389.26 g/mol, XLogP of 4.16, 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-fluorophenyl)sulfanylmethyl]propane-1,3-diol is sourced from PubChem (CID 122669245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).