(9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid

C9H13NO3S — CID 20503389

IUPAC(9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid
SMILESO=C1CCC/C=C\SCC(C(=O)O)N1
InChIInChI=1S/C9H13NO3S/c11-8-4-2-1-3-5-14-6-7(10-8)9(12)13/h3,5,7H,1-2,4,6H2,(H,10,11)(H,12,13)/b5-3-
InChIKeyNRHLMBUXXTXDIO-HYXAFXHYSA-N
MW215.27 g/mol
LogP0.99
Rot. Bonds1

About (9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid

(9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid (PubChem CID 20503389) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid.

Molecular Properties

Compound Name(9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid
PubChem CID20503389
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid
SMILESO=C1CCC/C=C\SCC(C(=O)O)N1
InChIInChI=1S/C9H13NO3S/c11-8-4-2-1-3-5-14-6-7(10-8)9(12)13/h3,5,7H,1-2,4,6H2,(H,10,11)(H,12,13)/b5-3-
InChIKeyNRHLMBUXXTXDIO-HYXAFXHYSA-N
XLogP0.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylate
CID 54446812
ethane;6-oxopiperidine-2-carboxylic acid
CID 143229288
(2S)-5-oxo(2,3,4,5-13C4,115N)azolidine-2-carboxylic acid
CID 76973407
(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
CID 177496276
5-oxopyrrolidine-2-carboxylic acid;dihydrate
CID 175519070
chromium;tris((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 170846266
iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 90659612
5-oxothiomorpholine-3-carboxylic acid
CID 3556697
carbamic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 158032480
methyl (2S)-6-oxopiperidine-2-carboxylate;(2S)-6-oxopiperidine-2-carboxylic acid
CID 157328179
(2S)-5,21-dioxo-azacyclohenicosane-2,4-dicarboxylic acid
CID 67201600
5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid
CID 161449908

Frequently Asked Questions

What is the IUPAC name of (9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid?
The IUPAC name of (9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid (CID 20503389) is (9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid.
What is the SMILES notation for (9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid?
The canonical SMILES for (9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid is O=C1CCC/C=C\SCC(C(=O)O)N1.
What is the InChIKey of (9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid?
The InChIKey is NRHLMBUXXTXDIO-HYXAFXHYSA-N. The full InChI is InChI=1S/C9H13NO3S/c11-8-4-2-1-3-5-14-6-7(10-8)9(12)13/h3,5,7H,1-2,4,6H2,(H,10,11)(H,12,13)/b5-3-.
What are the key properties of (9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid?
(9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid has a molecular weight of 215.27 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-5-oxo-2,3,4,6,7,8-hexahydro-1,4-thiazecine-3-carboxylic acid is sourced from PubChem (CID 20503389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).