2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole

C16H15NO2S3 — CID 101004247

IUPAC2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole
SMILESCc1ccc(S(=O)CCS(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H15NO2S3/c1-12-6-8-13(9-7-12)21(18)10-11-22(19)16-17-14-4-2-3-5-15(14)20-16/h2-9H,10-11H2,1H3
InChIKeyMDBFMUSFRGUSDE-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.52
Rot. Bonds5

About 2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole

2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole (PubChem CID 101004247) has the molecular formula C16H15NO2S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole
PubChem CID101004247
Molecular FormulaC16H15NO2S3
Molecular Weight349.50 g/mol
Exact Mass349.03
IUPAC Name2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole
SMILESCc1ccc(S(=O)CCS(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H15NO2S3/c1-12-6-8-13(9-7-12)21(18)10-11-22(19)16-17-14-4-2-3-5-15(14)20-16/h2-9H,10-11H2,1H3
InChIKeyMDBFMUSFRGUSDE-UHFFFAOYSA-N
XLogP3.52
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate
CID 20524676
2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole
CID 118733212
2-[(R)-phenylsulfinyl]-1,3-benzothiazole
CID 99868112
2-[(R)-ethenylsulfinyl]-1,3-benzothiazole
CID 94044917
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166293
2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166415
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090
2-cyclohexylsulfinyl-1,3-benzothiazole
CID 20524678
2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole
CID 12027378
N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide
CID 141242081
1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
CID 79819169

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole (CID 101004247) is 2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole is Cc1ccc(S(=O)CCS(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole?
The InChIKey is MDBFMUSFRGUSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S3/c1-12-6-8-13(9-7-12)21(18)10-11-22(19)16-17-14-4-2-3-5-15(14)20-16/h2-9H,10-11H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole?
2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole has a molecular weight of 349.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole is sourced from PubChem (CID 101004247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).