6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide

C16H22FNO3S — CID 138056083

IUPAC6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide
SMILESCC1(C)CC(CN2c3cc(F)ccc3CS2(=O)=O)C(C)(C)O1
InChIInChI=1S/C16H22FNO3S/c1-15(2)8-12(16(3,4)21-15)9-18-14-7-13(17)6-5-11(14)10-22(18,19)20/h5-7,12H,8-10H2,1-4H3
InChIKeyMUPGBHAINRXLSK-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.07
Rot. Bonds2

About 6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide

6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide (PubChem CID 138056083) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is 6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide
PubChem CID138056083
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide
SMILESCC1(C)CC(CN2c3cc(F)ccc3CS2(=O)=O)C(C)(C)O1
InChIInChI=1S/C16H22FNO3S/c1-15(2)8-12(16(3,4)21-15)9-18-14-7-13(17)6-5-11(14)10-22(18,19)20/h5-7,12H,8-10H2,1-4H3
InChIKeyMUPGBHAINRXLSK-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide (CID 138056083) is 6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide is CC1(C)CC(CN2c3cc(F)ccc3CS2(=O)=O)C(C)(C)O1.
What is the InChIKey of 6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide?
The InChIKey is MUPGBHAINRXLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-15(2)8-12(16(3,4)21-15)9-18-14-7-13(17)6-5-11(14)10-22(18,19)20/h5-7,12H,8-10H2,1-4H3.
What are the key properties of 6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide?
6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide has a molecular weight of 327.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 138056083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).