[1]benzothiolo[2,3-d][1,3]dioxole

C9H6O2S — CID 134985758

IUPAC[1]benzothiolo[2,3-d][1,3]dioxole
SMILESc1ccc2c3c(sc2c1)OCO3
InChIInChI=1S/C9H6O2S/c1-2-4-7-6(3-1)8-9(12-7)11-5-10-8/h1-4H,5H2
InChIKeyHPXAXVRPKZAVCH-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.63
Rot. Bonds

About [1]benzothiolo[2,3-d][1,3]dioxole

[1]benzothiolo[2,3-d][1,3]dioxole (PubChem CID 134985758) has the molecular formula C9H6O2S and a molecular weight of 178.21 g/mol. Its IUPAC name is [1]benzothiolo[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name[1]benzothiolo[2,3-d][1,3]dioxole
PubChem CID134985758
Molecular FormulaC9H6O2S
Molecular Weight178.21 g/mol
Exact Mass178.01
IUPAC Name[1]benzothiolo[2,3-d][1,3]dioxole
SMILESc1ccc2c3c(sc2c1)OCO3
InChIInChI=1S/C9H6O2S/c1-2-4-7-6(3-1)8-9(12-7)11-5-10-8/h1-4H,5H2
InChIKeyHPXAXVRPKZAVCH-UHFFFAOYSA-N
XLogP2.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1]benzothiolo[2,3-d][1,3]dioxole?
The IUPAC name of [1]benzothiolo[2,3-d][1,3]dioxole (CID 134985758) is [1]benzothiolo[2,3-d][1,3]dioxole.
What is the SMILES notation for [1]benzothiolo[2,3-d][1,3]dioxole?
The canonical SMILES for [1]benzothiolo[2,3-d][1,3]dioxole is c1ccc2c3c(sc2c1)OCO3.
What is the InChIKey of [1]benzothiolo[2,3-d][1,3]dioxole?
The InChIKey is HPXAXVRPKZAVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S/c1-2-4-7-6(3-1)8-9(12-7)11-5-10-8/h1-4H,5H2.
What are the key properties of [1]benzothiolo[2,3-d][1,3]dioxole?
[1]benzothiolo[2,3-d][1,3]dioxole has a molecular weight of 178.21 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1]benzothiolo[2,3-d][1,3]dioxole is sourced from PubChem (CID 134985758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).