2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide

C18H26O2S — CID 134112683

IUPAC2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide
SMILESCc1cc(C)c2c(c1)CC1(C)CC(C)CC(C)C1S2(=O)=O
InChIInChI=1S/C18H26O2S/c1-11-6-13(3)16-15(8-11)10-18(5)9-12(2)7-14(4)17(18)21(16,19)20/h6,8,12,14,17H,7,9-10H2,1-5H3
InChIKeyYBPSLTDEXUTGMJ-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.07
Rot. Bonds

About 2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide

2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide (PubChem CID 134112683) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is 2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide.

Molecular Properties

Compound Name2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide
PubChem CID134112683
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide
SMILESCc1cc(C)c2c(c1)CC1(C)CC(C)CC(C)C1S2(=O)=O
InChIInChI=1S/C18H26O2S/c1-11-6-13(3)16-15(8-11)10-18(5)9-12(2)7-14(4)17(18)21(16,19)20/h6,8,12,14,17H,7,9-10H2,1-5H3
InChIKeyYBPSLTDEXUTGMJ-UHFFFAOYSA-N
XLogP4.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5,7-dimethyl-2,3,4,4a,9,9a-hexahydro-1H-thioxanthene 10,10-dioxide
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Frequently Asked Questions

What is the IUPAC name of 2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide?
The IUPAC name of 2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide (CID 134112683) is 2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide.
What is the SMILES notation for 2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide?
The canonical SMILES for 2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide is Cc1cc(C)c2c(c1)CC1(C)CC(C)CC(C)C1S2(=O)=O.
What is the InChIKey of 2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide?
The InChIKey is YBPSLTDEXUTGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S/c1-11-6-13(3)16-15(8-11)10-18(5)9-12(2)7-14(4)17(18)21(16,19)20/h6,8,12,14,17H,7,9-10H2,1-5H3.
What are the key properties of 2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide?
2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide has a molecular weight of 306.47 g/mol, XLogP of 4.07, 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-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide is sourced from PubChem (CID 134112683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).