2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide

C16H18O2S — CID 20846119

IUPAC2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide
SMILESCC1=CC2Cc3cc(C)cc(C)c3S(=O)(=O)C2C=C1
InChIInChI=1S/C16H18O2S/c1-10-4-5-15-13(7-10)9-14-8-11(2)6-12(3)16(14)19(15,17)18/h4-8,13,15H,9H2,1-3H3
InChIKeyFDMIATBYUNDTRD-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.13
Rot. Bonds

About 2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide

2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide (PubChem CID 20846119) has the molecular formula C16H18O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide.

Molecular Properties

Compound Name2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide
PubChem CID20846119
Molecular FormulaC16H18O2S
Molecular Weight274.39 g/mol
Exact Mass274.10
IUPAC Name2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide
SMILESCC1=CC2Cc3cc(C)cc(C)c3S(=O)(=O)C2C=C1
InChIInChI=1S/C16H18O2S/c1-10-4-5-15-13(7-10)9-14-8-11(2)6-12(3)16(14)19(15,17)18/h4-8,13,15H,9H2,1-3H3
InChIKeyFDMIATBYUNDTRD-UHFFFAOYSA-N
XLogP3.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide?
The IUPAC name of 2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide (CID 20846119) is 2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide.
What is the SMILES notation for 2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide?
The canonical SMILES for 2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide is CC1=CC2Cc3cc(C)cc(C)c3S(=O)(=O)C2C=C1.
What is the InChIKey of 2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide?
The InChIKey is FDMIATBYUNDTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-10-4-5-15-13(7-10)9-14-8-11(2)6-12(3)16(14)19(15,17)18/h4-8,13,15H,9H2,1-3H3.
What are the key properties of 2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide?
2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide has a molecular weight of 274.39 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyl-9,9a-dihydro-4aH-thioxanthene 10,10-dioxide is sourced from PubChem (CID 20846119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).