3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid

C34H36O2S2 — CID 134302410

IUPAC3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(-c3ccc(SC(C)(C)c4ccc(CCC(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H36O2S2/c1-33(2,3)27-15-21-30(22-16-27)37-29-17-9-25(10-18-29)26-11-19-31(20-12-26)38-34(4,5)28-13-6-24(7-14-28)8-23-32(35)36/h6-7,9-22H,8,23H2,1-5H3,(H,35,36)
InChIKeySDFUQKMGOOROJO-UHFFFAOYSA-N
MW540.79 g/mol
LogP9.85
Rot. Bonds9

About 3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid

3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid (PubChem CID 134302410) has the molecular formula C34H36O2S2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid
PubChem CID134302410
Molecular FormulaC34H36O2S2
Molecular Weight540.79 g/mol
Exact Mass540.22
IUPAC Name3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(-c3ccc(SC(C)(C)c4ccc(CCC(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H36O2S2/c1-33(2,3)27-15-21-30(22-16-27)37-29-17-9-25(10-18-29)26-11-19-31(20-12-26)38-34(4,5)28-13-6-24(7-14-28)8-23-32(35)36/h6-7,9-22H,8,23H2,1-5H3,(H,35,36)
InChIKeySDFUQKMGOOROJO-UHFFFAOYSA-N
XLogP9.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid (CID 134302410) is 3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid is CC(C)(C)c1ccc(Sc2ccc(-c3ccc(SC(C)(C)c4ccc(CCC(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid?
The InChIKey is SDFUQKMGOOROJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O2S2/c1-33(2,3)27-15-21-30(22-16-27)37-29-17-9-25(10-18-29)26-11-19-31(20-12-26)38-34(4,5)28-13-6-24(7-14-28)8-23-32(35)36/h6-7,9-22H,8,23H2,1-5H3,(H,35,36).
What are the key properties of 3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid?
3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid has a molecular weight of 540.79 g/mol, XLogP of 9.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[4-(4-tert-butylphenyl)sulfanylphenyl]phenyl]sulfanylpropan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 134302410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).