1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one

C16H21NO3S — CID 24747367

IUPAC1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCCC1
InChIInChI=1S/C16H21NO3S/c1-12(18)11-15-14-9-5-6-10-16(14)21(19,20)17(15)13-7-3-2-4-8-13/h5-6,9-10,13,15H,2-4,7-8,11H2,1H3/t15-/m0/s1
InChIKeyFOAISFWAALSLSI-HNNXBMFYSA-N
MW307.41 g/mol
LogP3.04
Rot. Bonds3

About 1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one

1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one (PubChem CID 24747367) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
PubChem CID24747367
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCCC1
InChIInChI=1S/C16H21NO3S/c1-12(18)11-15-14-9-5-6-10-16(14)21(19,20)17(15)13-7-3-2-4-8-13/h5-6,9-10,13,15H,2-4,7-8,11H2,1H3/t15-/m0/s1
InChIKeyFOAISFWAALSLSI-HNNXBMFYSA-N
XLogP3.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one (CID 24747367) is 1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one is CC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCCC1.
What is the InChIKey of 1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
The InChIKey is FOAISFWAALSLSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12(18)11-15-14-9-5-6-10-16(14)21(19,20)17(15)13-7-3-2-4-8-13/h5-6,9-10,13,15H,2-4,7-8,11H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one has a molecular weight of 307.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one is sourced from PubChem (CID 24747367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).