2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane

C20H22BrFO2S — CID 118432504

IUPAC2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane
SMILESCC(C)Oc1cccc(SC2CCOC(c3ccc(Br)cc3F)C2)c1
InChIInChI=1S/C20H22BrFO2S/c1-13(2)24-15-4-3-5-16(11-15)25-17-8-9-23-20(12-17)18-7-6-14(21)10-19(18)22/h3-7,10-11,13,17,20H,8-9,12H2,1-2H3
InChIKeySETXVCZVGBGFGD-UHFFFAOYSA-N
MW425.36 g/mol
LogP6.39
Rot. Bonds5

About 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane

2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane (PubChem CID 118432504) has the molecular formula C20H22BrFO2S and a molecular weight of 425.36 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane
PubChem CID118432504
Molecular FormulaC20H22BrFO2S
Molecular Weight425.36 g/mol
Exact Mass424.05
IUPAC Name2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane
SMILESCC(C)Oc1cccc(SC2CCOC(c3ccc(Br)cc3F)C2)c1
InChIInChI=1S/C20H22BrFO2S/c1-13(2)24-15-4-3-5-16(11-15)25-17-8-9-23-20(12-17)18-7-6-14(21)10-19(18)22/h3-7,10-11,13,17,20H,8-9,12H2,1-2H3
InChIKeySETXVCZVGBGFGD-UHFFFAOYSA-N
XLogP6.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane (CID 118432504) is 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane is CC(C)Oc1cccc(SC2CCOC(c3ccc(Br)cc3F)C2)c1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane?
The InChIKey is SETXVCZVGBGFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFO2S/c1-13(2)24-15-4-3-5-16(11-15)25-17-8-9-23-20(12-17)18-7-6-14(21)10-19(18)22/h3-7,10-11,13,17,20H,8-9,12H2,1-2H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane?
2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane has a molecular weight of 425.36 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfanyloxane is sourced from PubChem (CID 118432504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).