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

C11H13ClN2OS2 — CID 71645444

IUPAC2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride
SMILESCl.O=S(c1nc2ccccc2s1)[C@@H]1CCNC1
InChIInChI=1S/C11H12N2OS2.ClH/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;1H/t8-,16?;/m1./s1
InChIKeyWPEGJCLHAUIJBQ-DFPMHDRFSA-N
MW288.82 g/mol
LogP2.19
Rot. Bonds2

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

2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride (PubChem CID 71645444) has the molecular formula C11H13ClN2OS2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride
PubChem CID71645444
Molecular FormulaC11H13ClN2OS2
Molecular Weight288.82 g/mol
Exact Mass288.02
IUPAC Name2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride
SMILESCl.O=S(c1nc2ccccc2s1)[C@@H]1CCNC1
InChIInChI=1S/C11H12N2OS2.ClH/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;1H/t8-,16?;/m1./s1
InChIKeyWPEGJCLHAUIJBQ-DFPMHDRFSA-N
XLogP2.19
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyrrolidin-3-ylsulfinyl-1,3-benzothiazole
CID 71646013
2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97165838
2-piperidin-3-ylsulfinyl-1,3-benzothiazole;hydrochloride
CID 71645990
2-cyclohexylsulfinyl-1,3-benzothiazole
CID 20524678
5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride
CID 170987769
2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166415
2-[(3R)-pyrrolidin-3-yl]sulfinylquinoxaline;hydrochloride
CID 71645432
2-pyrrolidin-3-ylsulfinyl-1H-benzimidazole;hydrochloride
CID 71646008
5-nitro-2-[(R)-[(3R)-piperidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97178071
2-[(S)-[(3S)-pyrrolidin-3-yl]sulfinyl]quinoxaline
CID 97165847
3-(benzenesulfinyl)pyrrolidine
CID 84666467
2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-thiazole;hydrochloride
CID 71645438

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride (CID 71645444) is 2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride is Cl.O=S(c1nc2ccccc2s1)[C@@H]1CCNC1.
What is the InChIKey of 2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride?
The InChIKey is WPEGJCLHAUIJBQ-DFPMHDRFSA-N. The full InChI is InChI=1S/C11H12N2OS2.ClH/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;1H/t8-,16?;/m1./s1.
What are the key properties of 2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride?
2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride has a molecular weight of 288.82 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 71645444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).