(10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate

C19H20O4S — CID 167359990

IUPAC(10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H20O4S/c1-19(2,3)18(20)23-12-15-13-8-4-6-10-16(13)24(21,22)17-11-7-5-9-14(15)17/h4-11,15H,12H2,1-3H3
InChIKeyFTRSCZIDZJABMO-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.55
Rot. Bonds2

About (10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate

(10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate (PubChem CID 167359990) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is (10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate
PubChem CID167359990
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name(10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H20O4S/c1-19(2,3)18(20)23-12-15-13-8-4-6-10-16(13)24(21,22)17-11-7-5-9-14(15)17/h4-11,15H,12H2,1-3H3
InChIKeyFTRSCZIDZJABMO-UHFFFAOYSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate
CID 161425763
9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate
CID 59055681
(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid
CID 68509314
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
9H-fluoren-9-ylmethyl (2S)-2-amino-2-(hydroxymethyl)-3-methylbutanoate
CID 175476365
(2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid
CID 172753263
2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923935
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
3-oxa-11λ6-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene 11,11-dioxide
CID 147206172
1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate
CID 175014630
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534

Frequently Asked Questions

What is the IUPAC name of (10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate (CID 167359990) is (10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1c2ccccc2S(=O)(=O)c2ccccc21.
What is the InChIKey of (10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is FTRSCZIDZJABMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S/c1-19(2,3)18(20)23-12-15-13-8-4-6-10-16(13)24(21,22)17-11-7-5-9-14(15)17/h4-11,15H,12H2,1-3H3.
What are the key properties of (10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate?
(10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 344.43 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 167359990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).