2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole

C11H12N2OS2 — CID 97165838

IUPAC2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole
SMILESO=[S@@](c1nc2ccccc2s1)[C@@H]1CCNC1
InChIInChI=1S/C11H12N2OS2/c14-16(8-5-6-12-7-8)11-13-9-3-1-2-4-10(9)15-11/h1-4,8,12H,5-7H2/t8-,16-/m1/s1
InChIKeyUCRLMZWBNCRKLD-VPTHRUTESA-N
MW252.36 g/mol
LogP1.77
Rot. Bonds2

About 2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole

2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole (PubChem CID 97165838) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole
PubChem CID97165838
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole
SMILESO=[S@@](c1nc2ccccc2s1)[C@@H]1CCNC1
InChIInChI=1S/C11H12N2OS2/c14-16(8-5-6-12-7-8)11-13-9-3-1-2-4-10(9)15-11/h1-4,8,12H,5-7H2/t8-,16-/m1/s1
InChIKeyUCRLMZWBNCRKLD-VPTHRUTESA-N
XLogP1.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyrrolidin-3-ylsulfinyl-1,3-benzothiazole
CID 71646013
2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride
CID 71645444
2-piperidin-3-ylsulfinyl-1,3-benzothiazole;hydrochloride
CID 71645990
2-cyclohexylsulfinyl-1,3-benzothiazole
CID 20524678
2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166415
5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride
CID 170987769
5-nitro-2-[(R)-[(3R)-piperidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97178071
2-[(S)-[(3S)-pyrrolidin-3-yl]sulfinyl]quinoxaline
CID 97165847
2-[(3R)-pyrrolidin-3-yl]sulfinylquinoxaline;hydrochloride
CID 71645432
2-pyrrolidin-3-ylsulfinyl-1H-benzimidazole;hydrochloride
CID 71646008
3-(benzenesulfinyl)pyrrolidine
CID 84666467
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166293

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole?
The IUPAC name of 2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole (CID 97165838) is 2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole is O=[S@@](c1nc2ccccc2s1)[C@@H]1CCNC1.
What is the InChIKey of 2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole?
The InChIKey is UCRLMZWBNCRKLD-VPTHRUTESA-N. The full InChI is InChI=1S/C11H12N2OS2/c14-16(8-5-6-12-7-8)11-13-9-3-1-2-4-10(9)15-11/h1-4,8,12H,5-7H2/t8-,16-/m1/s1.
What are the key properties of 2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole?
2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole has a molecular weight of 252.36 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole is sourced from PubChem (CID 97165838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).