1,2-benzothiazol-3-one;phenol

C13H11NO2S — CID 67764230

IUPAC1,2-benzothiazol-3-one;phenol
SMILESO=c1[nH]sc2ccccc12.Oc1ccccc1
InChIInChI=1S/C7H5NOS.C6H6O/c9-7-5-3-1-2-4-6(5)10-8-7;7-6-4-2-1-3-5-6/h1-4H,(H,8,9);1-5,7H
InChIKeyJLYBKKUZFJJDIW-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.98
Rot. Bonds

About 1,2-benzothiazol-3-one;phenol

1,2-benzothiazol-3-one;phenol (PubChem CID 67764230) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 1,2-benzothiazol-3-one;phenol.

Molecular Properties

Compound Name1,2-benzothiazol-3-one;phenol
PubChem CID67764230
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name1,2-benzothiazol-3-one;phenol
SMILESO=c1[nH]sc2ccccc12.Oc1ccccc1
InChIInChI=1S/C7H5NOS.C6H6O/c9-7-5-3-1-2-4-6(5)10-8-7;7-6-4-2-1-3-5-6/h1-4H,(H,8,9);1-5,7H
InChIKeyJLYBKKUZFJJDIW-UHFFFAOYSA-N
XLogP2.98
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazol-3-one;phenol?
The IUPAC name of 1,2-benzothiazol-3-one;phenol (CID 67764230) is 1,2-benzothiazol-3-one;phenol.
What is the SMILES notation for 1,2-benzothiazol-3-one;phenol?
The canonical SMILES for 1,2-benzothiazol-3-one;phenol is O=c1[nH]sc2ccccc12.Oc1ccccc1.
What is the InChIKey of 1,2-benzothiazol-3-one;phenol?
The InChIKey is JLYBKKUZFJJDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS.C6H6O/c9-7-5-3-1-2-4-6(5)10-8-7;7-6-4-2-1-3-5-6/h1-4H,(H,8,9);1-5,7H.
What are the key properties of 1,2-benzothiazol-3-one;phenol?
1,2-benzothiazol-3-one;phenol has a molecular weight of 245.30 g/mol, XLogP of 2.98, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazol-3-one;phenol is sourced from PubChem (CID 67764230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).