S-propyl 1,2,3-benzothiadiazole-7-carbothioate

C10H10N2OS2 — CID 19748868

IUPACS-propyl 1,2,3-benzothiadiazole-7-carbothioate
SMILESCCCSC(=O)c1cccc2nnsc12
InChIInChI=1S/C10H10N2OS2/c1-2-6-14-10(13)7-4-3-5-8-9(7)15-12-11-8/h3-5H,2,6H2,1H3
InChIKeyHRZJCDRPESFNGG-UHFFFAOYSA-N
MW238.34 g/mol
LogP2.97
Rot. Bonds3

About S-propyl 1,2,3-benzothiadiazole-7-carbothioate

S-propyl 1,2,3-benzothiadiazole-7-carbothioate (PubChem CID 19748868) has the molecular formula C10H10N2OS2 and a molecular weight of 238.34 g/mol. Its IUPAC name is S-propyl 1,2,3-benzothiadiazole-7-carbothioate.

Molecular Properties

Compound NameS-propyl 1,2,3-benzothiadiazole-7-carbothioate
PubChem CID19748868
Molecular FormulaC10H10N2OS2
Molecular Weight238.34 g/mol
Exact Mass238.02
IUPAC NameS-propyl 1,2,3-benzothiadiazole-7-carbothioate
SMILESCCCSC(=O)c1cccc2nnsc12
InChIInChI=1S/C10H10N2OS2/c1-2-6-14-10(13)7-4-3-5-8-9(7)15-12-11-8/h3-5H,2,6H2,1H3
InChIKeyHRZJCDRPESFNGG-UHFFFAOYSA-N
XLogP2.97
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-propyl 1,2,3-benzothiadiazole-7-carbothioate?
The IUPAC name of S-propyl 1,2,3-benzothiadiazole-7-carbothioate (CID 19748868) is S-propyl 1,2,3-benzothiadiazole-7-carbothioate.
What is the SMILES notation for S-propyl 1,2,3-benzothiadiazole-7-carbothioate?
The canonical SMILES for S-propyl 1,2,3-benzothiadiazole-7-carbothioate is CCCSC(=O)c1cccc2nnsc12.
What is the InChIKey of S-propyl 1,2,3-benzothiadiazole-7-carbothioate?
The InChIKey is HRZJCDRPESFNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS2/c1-2-6-14-10(13)7-4-3-5-8-9(7)15-12-11-8/h3-5H,2,6H2,1H3.
What are the key properties of S-propyl 1,2,3-benzothiadiazole-7-carbothioate?
S-propyl 1,2,3-benzothiadiazole-7-carbothioate has a molecular weight of 238.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 1,2,3-benzothiadiazole-7-carbothioate is sourced from PubChem (CID 19748868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).