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

C12H14N2OS2 — CID 97166415

IUPAC2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
SMILESO=[S@@](C[C@H]1CCNC1)c1nc2ccccc2s1
InChIInChI=1S/C12H14N2OS2/c15-17(8-9-5-6-13-7-9)12-14-10-3-1-2-4-11(10)16-12/h1-4,9,13H,5-8H2/t9-,17-/m0/s1
InChIKeyDVHQKWYZCJYFQT-XYZCENFISA-N
MW266.39 g/mol
LogP2.01
Rot. Bonds3

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

2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole (PubChem CID 97166415) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
PubChem CID97166415
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
SMILESO=[S@@](C[C@H]1CCNC1)c1nc2ccccc2s1
InChIInChI=1S/C12H14N2OS2/c15-17(8-9-5-6-13-7-9)12-14-10-3-1-2-4-11(10)16-12/h1-4,9,13H,5-8H2/t9-,17-/m0/s1
InChIKeyDVHQKWYZCJYFQT-XYZCENFISA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178091
5-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)-1,3-benzothiazole
CID 71636176
5-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178089
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166293
2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97165838
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-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 62372647
N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 71642311
2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole
CID 114795968
3-[(2-chlorophenyl)sulfinylmethyl]pyrrolidine
CID 84704216

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole?
The IUPAC name of 2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole (CID 97166415) is 2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole is O=[S@@](C[C@H]1CCNC1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole?
The InChIKey is DVHQKWYZCJYFQT-XYZCENFISA-N. The full InChI is InChI=1S/C12H14N2OS2/c15-17(8-9-5-6-13-7-9)12-14-10-3-1-2-4-11(10)16-12/h1-4,9,13H,5-8H2/t9-,17-/m0/s1.
What are the key properties of 2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole?
2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole has a molecular weight of 266.39 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole is sourced from PubChem (CID 97166415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).