2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide

C18H22O2S — CID 56696383

IUPAC2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide
SMILESCC1=CC2(C)Cc3cc(C)cc(C)c3S(=O)(=O)C2C(C)=C1
InChIInChI=1S/C18H22O2S/c1-11-6-13(3)16-15(8-11)10-18(5)9-12(2)7-14(4)17(18)21(16,19)20/h6-9,17H,10H2,1-5H3
InChIKeyFQIXFDJXMNMOOR-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.91
Rot. Bonds

About 2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide

2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide (PubChem CID 56696383) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide.

Molecular Properties

Compound Name2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide
PubChem CID56696383
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide
SMILESCC1=CC2(C)Cc3cc(C)cc(C)c3S(=O)(=O)C2C(C)=C1
InChIInChI=1S/C18H22O2S/c1-11-6-13(3)16-15(8-11)10-18(5)9-12(2)7-14(4)17(18)21(16,19)20/h6-9,17H,10H2,1-5H3
InChIKeyFQIXFDJXMNMOOR-UHFFFAOYSA-N
XLogP3.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide?
The IUPAC name of 2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide (CID 56696383) is 2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide.
What is the SMILES notation for 2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide?
The canonical SMILES for 2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide is CC1=CC2(C)Cc3cc(C)cc(C)c3S(=O)(=O)C2C(C)=C1.
What is the InChIKey of 2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide?
The InChIKey is FQIXFDJXMNMOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-11-6-13(3)16-15(8-11)10-18(5)9-12(2)7-14(4)17(18)21(16,19)20/h6-9,17H,10H2,1-5H3.
What are the key properties of 2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide?
2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide has a molecular weight of 302.44 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,7,9a-pentamethyl-4a,9-dihydrothioxanthene 10,10-dioxide is sourced from PubChem (CID 56696383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).