9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide

C18H20O3S — CID 67325680

IUPAC9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide
SMILESCOC1(OC)c2ccccc2S(=O)c2ccc(C(C)C)cc21
InChIInChI=1S/C18H20O3S/c1-12(2)13-9-10-17-15(11-13)18(20-3,21-4)14-7-5-6-8-16(14)22(17)19/h5-12H,1-4H3
InChIKeyYEDNUHUXYJCVMB-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.78
Rot. Bonds3

About 9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide

9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide (PubChem CID 67325680) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide.

Molecular Properties

Compound Name9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide
PubChem CID67325680
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide
SMILESCOC1(OC)c2ccccc2S(=O)c2ccc(C(C)C)cc21
InChIInChI=1S/C18H20O3S/c1-12(2)13-9-10-17-15(11-13)18(20-3,21-4)14-7-5-6-8-16(14)22(17)19/h5-12H,1-4H3
InChIKeyYEDNUHUXYJCVMB-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide?
The IUPAC name of 9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide (CID 67325680) is 9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide.
What is the SMILES notation for 9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide?
The canonical SMILES for 9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide is COC1(OC)c2ccccc2S(=O)c2ccc(C(C)C)cc21.
What is the InChIKey of 9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide?
The InChIKey is YEDNUHUXYJCVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-12(2)13-9-10-17-15(11-13)18(20-3,21-4)14-7-5-6-8-16(14)22(17)19/h5-12H,1-4H3.
What are the key properties of 9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide?
9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide has a molecular weight of 316.42 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethoxy-2-propan-2-ylthioxanthene 10-oxide is sourced from PubChem (CID 67325680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).