2-[(R)-phenylsulfinyl]-1,3-benzothiazole

C13H9NOS2 — CID 99868112

IUPAC2-[(R)-phenylsulfinyl]-1,3-benzothiazole
SMILESO=[S@](c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C13H9NOS2/c15-17(10-6-2-1-3-7-10)13-14-11-8-4-5-9-12(11)16-13/h1-9H/t17-/m1/s1
InChIKeyDTCZFUWAXPLPNA-QGZVFWFLSA-N
MW259.36 g/mol
LogP3.46
Rot. Bonds2

About 2-[(R)-phenylsulfinyl]-1,3-benzothiazole

2-[(R)-phenylsulfinyl]-1,3-benzothiazole (PubChem CID 99868112) has the molecular formula C13H9NOS2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-[(R)-phenylsulfinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(R)-phenylsulfinyl]-1,3-benzothiazole
PubChem CID99868112
Molecular FormulaC13H9NOS2
Molecular Weight259.36 g/mol
Exact Mass259.01
IUPAC Name2-[(R)-phenylsulfinyl]-1,3-benzothiazole
SMILESO=[S@](c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C13H9NOS2/c15-17(10-6-2-1-3-7-10)13-14-11-8-4-5-9-12(11)16-13/h1-9H/t17-/m1/s1
InChIKeyDTCZFUWAXPLPNA-QGZVFWFLSA-N
XLogP3.46
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole
CID 12027378
2-[(R)-ethenylsulfinyl]-1,3-benzothiazole
CID 94044917
2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole
CID 101004247
2-cyclohexylsulfinyl-1,3-benzothiazole
CID 20524678
2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole
CID 118733212
2-pyrrolidin-3-ylsulfinyl-1,3-benzothiazole
CID 71646013
2-[(R)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97165838
N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide
CID 141242081
2-[(3R)-pyrrolidin-3-yl]sulfinyl-1,3-benzothiazole;hydrochloride
CID 71645444
methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate
CID 20524676
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166293
1-(benzenesulfinyl)-4-[4-[4-(benzenesulfinyl)phenyl]sulfinylphenyl]sulfinylbenzene
CID 102303456

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-phenylsulfinyl]-1,3-benzothiazole?
The IUPAC name of 2-[(R)-phenylsulfinyl]-1,3-benzothiazole (CID 99868112) is 2-[(R)-phenylsulfinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(R)-phenylsulfinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(R)-phenylsulfinyl]-1,3-benzothiazole is O=[S@](c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(R)-phenylsulfinyl]-1,3-benzothiazole?
The InChIKey is DTCZFUWAXPLPNA-QGZVFWFLSA-N. The full InChI is InChI=1S/C13H9NOS2/c15-17(10-6-2-1-3-7-10)13-14-11-8-4-5-9-12(11)16-13/h1-9H/t17-/m1/s1.
What are the key properties of 2-[(R)-phenylsulfinyl]-1,3-benzothiazole?
2-[(R)-phenylsulfinyl]-1,3-benzothiazole has a molecular weight of 259.36 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-phenylsulfinyl]-1,3-benzothiazole is sourced from PubChem (CID 99868112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).