[3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol

C15H15NO3S — CID 101486638

IUPAC[3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol
SMILESCN1[C@@H](c2cccc(CO)c2)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H15NO3S/c1-16-15(12-6-4-5-11(9-12)10-17)13-7-2-3-8-14(13)20(16,18)19/h2-9,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyOLYAQXKFUVJXFK-HNNXBMFYSA-N
MW289.36 g/mol
LogP1.90
Rot. Bonds2

About [3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol

[3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol (PubChem CID 101486638) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is [3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol
PubChem CID101486638
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name[3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol
SMILESCN1[C@@H](c2cccc(CO)c2)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H15NO3S/c1-16-15(12-6-4-5-11(9-12)10-17)13-7-2-3-8-14(13)20(16,18)19/h2-9,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyOLYAQXKFUVJXFK-HNNXBMFYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol?
The IUPAC name of [3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol (CID 101486638) is [3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol.
What is the SMILES notation for [3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol?
The canonical SMILES for [3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol is CN1[C@@H](c2cccc(CO)c2)c2ccccc2S1(=O)=O.
What is the InChIKey of [3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol?
The InChIKey is OLYAQXKFUVJXFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-16-15(12-6-4-5-11(9-12)10-17)13-7-2-3-8-14(13)20(16,18)19/h2-9,15,17H,10H2,1H3/t15-/m0/s1.
What are the key properties of [3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol?
[3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol has a molecular weight of 289.36 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol is sourced from PubChem (CID 101486638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).