2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole

C12H14N2OS2 — CID 97166293

IUPAC2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
SMILESO=[S@@](C[C@@H]1CCCN1)c1nc2ccccc2s1
InChIInChI=1S/C12H14N2OS2/c15-17(8-9-4-3-7-13-9)12-14-10-5-1-2-6-11(10)16-12/h1-2,5-6,9,13H,3-4,7-8H2/t9-,17-/m0/s1
InChIKeyWCIQZBBYHIYWSJ-XYZCENFISA-N
MW266.39 g/mol
LogP2.16
Rot. Bonds3

About 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole

2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole (PubChem CID 97166293) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
PubChem CID97166293
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
SMILESO=[S@@](C[C@@H]1CCCN1)c1nc2ccccc2s1
InChIInChI=1S/C12H14N2OS2/c15-17(8-9-4-3-7-13-9)12-14-10-5-1-2-6-11(10)16-12/h1-2,5-6,9,13H,3-4,7-8H2/t9-,17-/m0/s1
InChIKeyWCIQZBBYHIYWSJ-XYZCENFISA-N
XLogP2.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178081
2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166415
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
2-piperidin-3-ylsulfinyl-1,3-benzothiazole;hydrochloride
CID 71645990
2-[(R)-[(2R)-piperidin-2-yl]methylsulfinyl]quinoxaline
CID 97166212
2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone
CID 79537658
2-cyclohexylsulfinyl-1,3-benzothiazole
CID 20524678
2-pyrrolidin-3-ylsulfinyl-1,3-benzothiazole
CID 71646013
2-bromo-6-(pyrrolidin-2-ylmethylsulfinyl)pyridine
CID 71636432
2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97165838
2-(piperidin-2-ylmethoxy)-1,3-benzothiazole;hydrochloride
CID 71636954
tert-butyl (3S)-3-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172632

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole?
The IUPAC name of 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole (CID 97166293) is 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole is O=[S@@](C[C@@H]1CCCN1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole?
The InChIKey is WCIQZBBYHIYWSJ-XYZCENFISA-N. The full InChI is InChI=1S/C12H14N2OS2/c15-17(8-9-4-3-7-13-9)12-14-10-5-1-2-6-11(10)16-12/h1-2,5-6,9,13H,3-4,7-8H2/t9-,17-/m0/s1.
What are the key properties of 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole?
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole has a molecular weight of 266.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole is sourced from PubChem (CID 97166293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).