(9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate

C21H20O2S — CID 129105731

IUPAC(9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate
SMILESC#CCC1(OC(=O)C(C)(C)C)c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H20O2S/c1-5-14-21(23-19(22)20(2,3)4)15-10-6-8-12-17(15)24-18-13-9-7-11-16(18)21/h1,6-13H,14H2,2-4H3
InChIKeyBJZMAFSZSOEDBR-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.01
Rot. Bonds2

About (9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate

(9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate (PubChem CID 129105731) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is (9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate
PubChem CID129105731
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Name(9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate
SMILESC#CCC1(OC(=O)C(C)(C)C)c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H20O2S/c1-5-14-21(23-19(22)20(2,3)4)15-10-6-8-12-17(15)24-18-13-9-7-11-16(18)21/h1,6-13H,14H2,2-4H3
InChIKeyBJZMAFSZSOEDBR-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate?
The IUPAC name of (9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate (CID 129105731) is (9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate is C#CCC1(OC(=O)C(C)(C)C)c2ccccc2Sc2ccccc21.
What is the InChIKey of (9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate?
The InChIKey is BJZMAFSZSOEDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S/c1-5-14-21(23-19(22)20(2,3)4)15-10-6-8-12-17(15)24-18-13-9-7-11-16(18)21/h1,6-13H,14H2,2-4H3.
What are the key properties of (9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate?
(9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate has a molecular weight of 336.46 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-prop-2-ynylthioxanthen-9-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 129105731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).