(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol

C11H11NO2S2 — CID 126847658

IUPAC(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol
SMILESO[C@@H]1COC[C@H]1Sc1nc2ccccc2s1
InChIInChI=1S/C11H11NO2S2/c13-8-5-14-6-10(8)16-11-12-7-3-1-2-4-9(7)15-11/h1-4,8,10,13H,5-6H2/t8-,10-/m1/s1
InChIKeyHRSCHIVFKQAGMK-PSASIEDQSA-N
MW253.35 g/mol
LogP2.15
Rot. Bonds2

About (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol

(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol (PubChem CID 126847658) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol
PubChem CID126847658
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol
SMILESO[C@@H]1COC[C@H]1Sc1nc2ccccc2s1
InChIInChI=1S/C11H11NO2S2/c13-8-5-14-6-10(8)16-11-12-7-3-1-2-4-9(7)15-11/h1-4,8,10,13H,5-6H2/t8-,10-/m1/s1
InChIKeyHRSCHIVFKQAGMK-PSASIEDQSA-N
XLogP2.15
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346
2-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole
CID 118868834
2-piperidin-4-ylsulfanyl-1,3-benzothiazole;hydrochloride
CID 18538492
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
CID 71637241
2-pyrrolidin-3-ylsulfanyl-1,3-benzothiazole
CID 62328809
(2S,3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 101065479
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole;hydrochloride
CID 71637240
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane
CID 163844659
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
CID 88655947
3-(1,3-benzothiazol-2-ylsulfanyl)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3520957
(NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine
CID 98157282

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol?
The IUPAC name of (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol (CID 126847658) is (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol.
What is the SMILES notation for (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol?
The canonical SMILES for (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol is O[C@@H]1COC[C@H]1Sc1nc2ccccc2s1.
What is the InChIKey of (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol?
The InChIKey is HRSCHIVFKQAGMK-PSASIEDQSA-N. The full InChI is InChI=1S/C11H11NO2S2/c13-8-5-14-6-10(8)16-11-12-7-3-1-2-4-9(7)15-11/h1-4,8,10,13H,5-6H2/t8-,10-/m1/s1.
What are the key properties of (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol?
(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol has a molecular weight of 253.35 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol is sourced from PubChem (CID 126847658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).