3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol

C9H10N2OS — CID 117284716

IUPAC3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol
SMILESOCCCc1ccc2nnsc2c1
InChIInChI=1S/C9H10N2OS/c12-5-1-2-7-3-4-8-9(6-7)13-11-10-8/h3-4,6,12H,1-2,5H2
InChIKeyGMBAVWRLVGRMKZ-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.62
Rot. Bonds3

About 3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol

3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol (PubChem CID 117284716) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol.

Molecular Properties

Compound Name3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol
PubChem CID117284716
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol
SMILESOCCCc1ccc2nnsc2c1
InChIInChI=1S/C9H10N2OS/c12-5-1-2-7-3-4-8-9(6-7)13-11-10-8/h3-4,6,12H,1-2,5H2
InChIKeyGMBAVWRLVGRMKZ-UHFFFAOYSA-N
XLogP1.62
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol?
The IUPAC name of 3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol (CID 117284716) is 3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol.
What is the SMILES notation for 3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol?
The canonical SMILES for 3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol is OCCCc1ccc2nnsc2c1.
What is the InChIKey of 3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol?
The InChIKey is GMBAVWRLVGRMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c12-5-1-2-7-3-4-8-9(6-7)13-11-10-8/h3-4,6,12H,1-2,5H2.
What are the key properties of 3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol?
3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol has a molecular weight of 194.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3-benzothiadiazol-6-yl)propan-1-ol is sourced from PubChem (CID 117284716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).