(1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol

C11H15NO4S — CID 6932553

IUPAC(1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol
SMILESOC[C@H](O)[C@H](O)[C@@H](O)[C@H]1Nc2ccccc2S1
InChIInChI=1S/C11H15NO4S/c13-5-7(14)9(15)10(16)11-12-6-3-1-2-4-8(6)17-11/h1-4,7,9-16H,5H2/t7-,9-,10+,11-/m0/s1
InChIKeyVHTKFXGLDKMKTA-BBHBSTQDSA-N
MW257.31 g/mol
LogP-0.39
Rot. Bonds4

About (1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol

(1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol (PubChem CID 6932553) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol
PubChem CID6932553
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol
SMILESOC[C@H](O)[C@H](O)[C@@H](O)[C@H]1Nc2ccccc2S1
InChIInChI=1S/C11H15NO4S/c13-5-7(14)9(15)10(16)11-12-6-3-1-2-4-8(6)17-11/h1-4,7,9-16H,5H2/t7-,9-,10+,11-/m0/s1
InChIKeyVHTKFXGLDKMKTA-BBHBSTQDSA-N
XLogP-0.39
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol with MolForge

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Related Compounds

(2S)-2-[(2R)-2,3-dihydro-1,3-benzothiazol-2-yl]-2,3-dihydro-1,3-benzothiazole
CID 92543565
(2R)-2-naphthalen-1-yl-2,3-dihydro-1,3-benzothiazole
CID 102081822
2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane
CID 91078039
N,N-dimethyl-2,3-dihydro-1,3-benzothiazol-2-amine
CID 146243816
bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione
CID 175478062
2-(2,3-dihydro-1,3-benzothiazol-2-yl)acetic acid
CID 154116351
ethane;2-methyl-2,3-dihydro-1,3-benzothiazole
CID 145235335
ethane;2-ethyl-2,3-dihydro-1,3-benzothiazole
CID 142049429
(2R)-2-(2-chlorophenyl)-2,3-dihydro-1,3-benzothiazole
CID 6928885
(2R)-2-phenyl-2,3-dihydro-1,3-benzothiazole
CID 92935373
3,4-dihydro-2H-1,4-benzothiazin-2-ylmethanol
CID 19697816
(2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol
CID 152760961

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol (CID 6932553) is (1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol is OC[C@H](O)[C@H](O)[C@@H](O)[C@H]1Nc2ccccc2S1.
What is the InChIKey of (1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol?
The InChIKey is VHTKFXGLDKMKTA-BBHBSTQDSA-N. The full InChI is InChI=1S/C11H15NO4S/c13-5-7(14)9(15)10(16)11-12-6-3-1-2-4-8(6)17-11/h1-4,7,9-16H,5H2/t7-,9-,10+,11-/m0/s1.
What are the key properties of (1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol?
(1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol has a molecular weight of 257.31 g/mol, XLogP of -0.39, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 6932553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).