3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide

C12H16N2OS4 — CID 2820940

IUPAC3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
SMILESCSc1sc(C(=O)NN)c2c1C1(CCC2)SCCS1
InChIInChI=1S/C12H16N2OS4/c1-16-11-8-7(9(19-11)10(15)14-13)3-2-4-12(8)17-5-6-18-12/h2-6,13H2,1H3,(H,14,15)
InChIKeyQZWYADYTGKLZQS-UHFFFAOYSA-N
MW332.54 g/mol
LogP3.04
Rot. Bonds2

About 3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide

3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (PubChem CID 2820940) has the molecular formula C12H16N2OS4 and a molecular weight of 332.54 g/mol. Its IUPAC name is 3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.

Molecular Properties

Compound Name3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
PubChem CID2820940
Molecular FormulaC12H16N2OS4
Molecular Weight332.54 g/mol
Exact Mass332.01
IUPAC Name3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
SMILESCSc1sc(C(=O)NN)c2c1C1(CCC2)SCCS1
InChIInChI=1S/C12H16N2OS4/c1-16-11-8-7(9(19-11)10(15)14-13)3-2-4-12(8)17-5-6-18-12/h2-6,13H2,1H3,(H,14,15)
InChIKeyQZWYADYTGKLZQS-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The IUPAC name of 3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (CID 2820940) is 3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.
What is the SMILES notation for 3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The canonical SMILES for 3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is CSc1sc(C(=O)NN)c2c1C1(CCC2)SCCS1.
What is the InChIKey of 3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The InChIKey is QZWYADYTGKLZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS4/c1-16-11-8-7(9(19-11)10(15)14-13)3-2-4-12(8)17-5-6-18-12/h2-6,13H2,1H3,(H,14,15).
What are the key properties of 3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide has a molecular weight of 332.54 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is sourced from PubChem (CID 2820940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).