2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate

C20H21NO4S2 — CID 58283471

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate
SMILESO=C(OCCN1CCS(=O)(=O)CC1)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H21NO4S2/c22-20(25-12-9-21-10-13-27(23,24)14-11-21)19-15-5-1-3-7-17(15)26-18-8-4-2-6-16(18)19/h1-8,19H,9-14H2
InChIKeyVBSHXBJEVIDABE-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.56
Rot. Bonds4

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate

2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate (PubChem CID 58283471) has the molecular formula C20H21NO4S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate
PubChem CID58283471
Molecular FormulaC20H21NO4S2
Molecular Weight403.53 g/mol
Exact Mass403.09
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate
SMILESO=C(OCCN1CCS(=O)(=O)CC1)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H21NO4S2/c22-20(25-12-9-21-10-13-27(23,24)14-11-21)19-15-5-1-3-7-17(15)26-18-8-4-2-6-16(18)19/h1-8,19H,9-14H2
InChIKeyVBSHXBJEVIDABE-UHFFFAOYSA-N
XLogP2.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate
CID 146365973
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate
CID 58283157
3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one
CID 113354769
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl prop-2-enoate
CID 58283249
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid
CID 63068279
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline
CID 43581114
2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate
CID 91748165
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate
CID 146365891
9H-fluoren-9-ylmethyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 58283098
2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate
CID 1032864
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate
CID 24840196
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
CID 43581101

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate (CID 58283471) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate is O=C(OCCN1CCS(=O)(=O)CC1)C1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate?
The InChIKey is VBSHXBJEVIDABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S2/c22-20(25-12-9-21-10-13-27(23,24)14-11-21)19-15-5-1-3-7-17(15)26-18-8-4-2-6-16(18)19/h1-8,19H,9-14H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate?
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate is sourced from PubChem (CID 58283471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).