[9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate

C22H24O3S — CID 134170329

IUPAC[9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1(C2CCCO2)c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H24O3S/c1-21(2,3)20(23)25-22(19-13-8-14-24-19)15-9-4-6-11-17(15)26-18-12-7-5-10-16(18)22/h4-7,9-12,19H,8,13-14H2,1-3H3
InChIKeyGDHXINUNHTWSMZ-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.16
Rot. Bonds2

About [9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate

[9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate (PubChem CID 134170329) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is [9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate
PubChem CID134170329
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name[9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1(C2CCCO2)c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H24O3S/c1-21(2,3)20(23)25-22(19-13-8-14-24-19)15-9-4-6-11-17(15)26-18-12-7-5-10-16(18)22/h4-7,9-12,19H,8,13-14H2,1-3H3
InChIKeyGDHXINUNHTWSMZ-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate?
The IUPAC name of [9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate (CID 134170329) is [9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1(C2CCCO2)c2ccccc2Sc2ccccc21.
What is the InChIKey of [9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate?
The InChIKey is GDHXINUNHTWSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S/c1-21(2,3)20(23)25-22(19-13-8-14-24-19)15-9-4-6-11-17(15)26-18-12-7-5-10-16(18)22/h4-7,9-12,19H,8,13-14H2,1-3H3.
What are the key properties of [9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate?
[9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate has a molecular weight of 368.50 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(oxolan-2-yl)thioxanthen-9-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134170329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).