2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one

C23H24O2S — CID 58934305

IUPAC2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one
SMILESCC1(C)CCC(C)(C)c2cc3sc(-c4ccc(O)c(=O)cc4)cc3cc21
InChIInChI=1S/C23H24O2S/c1-22(2)9-10-23(3,4)17-13-21-15(11-16(17)22)12-20(26-21)14-5-7-18(24)19(25)8-6-14/h5-8,11-13H,9-10H2,1-4H3,(H,24,25)
InChIKeyWBKSQAALYQGNNR-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.98
Rot. Bonds1

About 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one

2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one (PubChem CID 58934305) has the molecular formula C23H24O2S and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one
PubChem CID58934305
Molecular FormulaC23H24O2S
Molecular Weight364.51 g/mol
Exact Mass364.15
IUPAC Name2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one
SMILESCC1(C)CCC(C)(C)c2cc3sc(-c4ccc(O)c(=O)cc4)cc3cc21
InChIInChI=1S/C23H24O2S/c1-22(2)9-10-23(3,4)17-13-21-15(11-16(17)22)12-20(26-21)14-5-7-18(24)19(25)8-6-14/h5-8,11-13H,9-10H2,1-4H3,(H,24,25)
InChIKeyWBKSQAALYQGNNR-UHFFFAOYSA-N
XLogP5.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one (CID 58934305) is 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one is CC1(C)CCC(C)(C)c2cc3sc(-c4ccc(O)c(=O)cc4)cc3cc21.
What is the InChIKey of 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is WBKSQAALYQGNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2S/c1-22(2)9-10-23(3,4)17-13-21-15(11-16(17)22)12-20(26-21)14-5-7-18(24)19(25)8-6-14/h5-8,11-13H,9-10H2,1-4H3,(H,24,25).
What are the key properties of 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one?
2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 364.51 g/mol, XLogP of 5.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-2-yl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 58934305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).