2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid

C17H16Br2O4S — CID 10254384

IUPAC2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(SCC(=O)O)cc2Br)ccc1O
InChIInChI=1S/C17H16Br2O4S/c1-9(2)12-5-10(3-4-15(12)20)23-17-13(18)6-11(7-14(17)19)24-8-16(21)22/h3-7,9,20H,8H2,1-2H3,(H,21,22)
InChIKeyRUHGTYKCAYZMLS-UHFFFAOYSA-N
MW476.19 g/mol
LogP6.01
Rot. Bonds6

About 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid

2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid (PubChem CID 10254384) has the molecular formula C17H16Br2O4S and a molecular weight of 476.19 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid
PubChem CID10254384
Molecular FormulaC17H16Br2O4S
Molecular Weight476.19 g/mol
Exact Mass473.91
IUPAC Name2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(SCC(=O)O)cc2Br)ccc1O
InChIInChI=1S/C17H16Br2O4S/c1-9(2)12-5-10(3-4-15(12)20)23-17-13(18)6-11(7-14(17)19)24-8-16(21)22/h3-7,9,20H,8H2,1-2H3,(H,21,22)
InChIKeyRUHGTYKCAYZMLS-UHFFFAOYSA-N
XLogP6.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.19
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid (CID 10254384) is 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid is CC(C)c1cc(Oc2c(Br)cc(SCC(=O)O)cc2Br)ccc1O.
What is the InChIKey of 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid?
The InChIKey is RUHGTYKCAYZMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O4S/c1-9(2)12-5-10(3-4-15(12)20)23-17-13(18)6-11(7-14(17)19)24-8-16(21)22/h3-7,9,20H,8H2,1-2H3,(H,21,22).
What are the key properties of 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid?
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid has a molecular weight of 476.19 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid is sourced from PubChem (CID 10254384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).