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

C12H12N2OS2 — CID 19088002

IUPACS-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate
SMILESO=C(SC1CCCC1)c1cccc2nnsc12
InChIInChI=1S/C12H12N2OS2/c15-12(16-8-4-1-2-5-8)9-6-3-7-10-11(9)17-14-13-10/h3,6-8H,1-2,4-5H2
InChIKeyVOGAOAOBSXLINU-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.51
Rot. Bonds2

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

S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate (PubChem CID 19088002) has the molecular formula C12H12N2OS2 and a molecular weight of 264.37 g/mol. Its IUPAC name is S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate.

Molecular Properties

Compound NameS-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate
PubChem CID19088002
Molecular FormulaC12H12N2OS2
Molecular Weight264.37 g/mol
Exact Mass264.04
IUPAC NameS-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate
SMILESO=C(SC1CCCC1)c1cccc2nnsc12
InChIInChI=1S/C12H12N2OS2/c15-12(16-8-4-1-2-5-8)9-6-3-7-10-11(9)17-14-13-10/h3,6-8H,1-2,4-5H2
InChIKeyVOGAOAOBSXLINU-UHFFFAOYSA-N
XLogP3.51
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acibenzolar-S-Methyl
CID 86412
Acibenzolar
CID 10171321
1,2,3-Benzothiadiazol-5-yl(1,4-thiazinan-4-yl)methanone
CID 707551
1,2,3-Benzothiadiazole-5-carbaldehyde
CID 18504697
1-(1,2,3-Benzothiadiazol-7-yl)ethanone
CID 816703
Benzo[d][1,2,3]thiadiazole-7-carbaldehyde
CID 14835681
1,2,3-Benzothiadiazole-7-carbonyl chloride
CID 18377607
6-Methylsulfanyl-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096439
5-Fluoro-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096432
4-Fluoro-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096446
6-Fluoro-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096460
1-(1,2,3-Benzothiadiazol-7-yl)-2,2-dibromoethanone
CID 12609210

Frequently Asked Questions

What is the IUPAC name of S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate?
The IUPAC name of S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate (CID 19088002) is S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate.
What is the SMILES notation for S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate?
The canonical SMILES for S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate is O=C(SC1CCCC1)c1cccc2nnsc12.
What is the InChIKey of S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate?
The InChIKey is VOGAOAOBSXLINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c15-12(16-8-4-1-2-5-8)9-6-3-7-10-11(9)17-14-13-10/h3,6-8H,1-2,4-5H2.
What are the key properties of S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate?
S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate has a molecular weight of 264.37 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclopentyl 1,2,3-benzothiadiazole-7-carbothioate is sourced from PubChem (CID 19088002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).