(3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid

C9H15NO6S — CID 163725948

IUPAC(3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSC(C(O)C(O)C(O)CO)C=N1
InChIInChI=1S/C9H15NO6S/c11-2-5(12)7(13)8(14)6-1-10-4(3-17-6)9(15)16/h1,4-8,11-14H,2-3H2,(H,15,16)/t4-,5?,6?,7?,8?/m0/s1
InChIKeyKVOQEVHCVWKICS-DKBGPPMCSA-N
MW265.29 g/mol
LogP-2.30
Rot. Bonds5

About (3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid

(3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid (PubChem CID 163725948) has the molecular formula C9H15NO6S and a molecular weight of 265.29 g/mol. Its IUPAC name is (3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid
PubChem CID163725948
Molecular FormulaC9H15NO6S
Molecular Weight265.29 g/mol
Exact Mass265.06
IUPAC Name(3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSC(C(O)C(O)C(O)CO)C=N1
InChIInChI=1S/C9H15NO6S/c11-2-5(12)7(13)8(14)6-1-10-4(3-17-6)9(15)16/h1,4-8,11-14H,2-3H2,(H,15,16)/t4-,5?,6?,7?,8?/m0/s1
InChIKeyKVOQEVHCVWKICS-DKBGPPMCSA-N
XLogP-2.30
TPSA130.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid with MolForge

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Related Compounds

(2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid
CID 92525462
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid
CID 123771663
(2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7200753
2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol
CID 74947454
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(1R,2S,3S)-1-(3-nitroso-1,3-thiazolidin-2-yl)butane-1,2,3,4-tetrol
CID 121494104
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
4,5,6,7,8-pentahydroxyoctanoic acid
CID 87558664
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid?
The IUPAC name of (3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid (CID 163725948) is (3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid?
The canonical SMILES for (3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid is O=C(O)[C@@H]1CSC(C(O)C(O)C(O)CO)C=N1.
What is the InChIKey of (3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid?
The InChIKey is KVOQEVHCVWKICS-DKBGPPMCSA-N. The full InChI is InChI=1S/C9H15NO6S/c11-2-5(12)7(13)8(14)6-1-10-4(3-17-6)9(15)16/h1,4-8,11-14H,2-3H2,(H,15,16)/t4-,5?,6?,7?,8?/m0/s1.
What are the key properties of (3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid?
(3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid has a molecular weight of 265.29 g/mol, XLogP of -2.30, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid is sourced from PubChem (CID 163725948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).