9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene

C23H34OS — CID 88940326

IUPAC9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene
SMILESCC(C)(C)OC(C)(C)CSCC1C2CC=CC=C2C=C2C=CCCC21
InChIInChI=1S/C23H34OS/c1-22(2,3)24-23(4,5)16-25-15-21-19-12-8-6-10-17(19)14-18-11-7-9-13-20(18)21/h6-8,10-11,14,19-21H,9,12-13,15-16H2,1-5H3
InChIKeyPUXOGGVOKWTTAG-UHFFFAOYSA-N
MW358.59 g/mol
LogP6.34
Rot. Bonds5

About 9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene

9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene (PubChem CID 88940326) has the molecular formula C23H34OS and a molecular weight of 358.59 g/mol. Its IUPAC name is 9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene.

Molecular Properties

Compound Name9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene
PubChem CID88940326
Molecular FormulaC23H34OS
Molecular Weight358.59 g/mol
Exact Mass358.23
IUPAC Name9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene
SMILESCC(C)(C)OC(C)(C)CSCC1C2CC=CC=C2C=C2C=CCCC21
InChIInChI=1S/C23H34OS/c1-22(2,3)24-23(4,5)16-25-15-21-19-12-8-6-10-17(19)14-18-11-7-9-13-20(18)21/h6-8,10-11,14,19-21H,9,12-13,15-16H2,1-5H3
InChIKeyPUXOGGVOKWTTAG-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.59
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene?
The IUPAC name of 9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene (CID 88940326) is 9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene.
What is the SMILES notation for 9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene?
The canonical SMILES for 9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene is CC(C)(C)OC(C)(C)CSCC1C2CC=CC=C2C=C2C=CCCC21.
What is the InChIKey of 9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene?
The InChIKey is PUXOGGVOKWTTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34OS/c1-22(2,3)24-23(4,5)16-25-15-21-19-12-8-6-10-17(19)14-18-11-7-9-13-20(18)21/h6-8,10-11,14,19-21H,9,12-13,15-16H2,1-5H3.
What are the key properties of 9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene?
9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene has a molecular weight of 358.59 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]sulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene is sourced from PubChem (CID 88940326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).