3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

C30H26O2S — CID 102518072

IUPAC3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESCC(C)(C)c1ccc(Sc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc1
InChIInChI=1S/C30H26O2S/c1-30(2,3)21-13-15-22(16-14-21)33-26-18-20-9-5-7-11-24(20)28(29(26)32)27-23-10-6-4-8-19(23)12-17-25(27)31/h4-18,31-32H,1-3H3
InChIKeyZPAAKOFLDZKXGL-UHFFFAOYSA-N
MW450.60 g/mol
LogP8.52
Rot. Bonds3

About 3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (PubChem CID 102518072) has the molecular formula C30H26O2S and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
PubChem CID102518072
Molecular FormulaC30H26O2S
Molecular Weight450.60 g/mol
Exact Mass450.17
IUPAC Name3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESCC(C)(C)c1ccc(Sc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc1
InChIInChI=1S/C30H26O2S/c1-30(2,3)21-13-15-22(16-14-21)33-26-18-20-9-5-7-11-24(20)28(29(26)32)27-23-10-6-4-8-19(23)12-17-25(27)31/h4-18,31-32H,1-3H3
InChIKeyZPAAKOFLDZKXGL-UHFFFAOYSA-N
XLogP8.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (CID 102518072) is 3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is CC(C)(C)c1ccc(Sc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The InChIKey is ZPAAKOFLDZKXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O2S/c1-30(2,3)21-13-15-22(16-14-21)33-26-18-20-9-5-7-11-24(20)28(29(26)32)27-23-10-6-4-8-19(23)12-17-25(27)31/h4-18,31-32H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol has a molecular weight of 450.60 g/mol, XLogP of 8.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is sourced from PubChem (CID 102518072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).