4-benzyl-5-prop-2-enylsulfanylthiadiazole

C12H12N2S2 — CID 70160412

IUPAC4-benzyl-5-prop-2-enylsulfanylthiadiazole
SMILESC=CCSc1snnc1Cc1ccccc1
InChIInChI=1S/C12H12N2S2/c1-2-8-15-12-11(13-14-16-12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyMPSCIGOQULVMJT-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.41
Rot. Bonds5

About 4-benzyl-5-prop-2-enylsulfanylthiadiazole

4-benzyl-5-prop-2-enylsulfanylthiadiazole (PubChem CID 70160412) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is 4-benzyl-5-prop-2-enylsulfanylthiadiazole.

Molecular Properties

Compound Name4-benzyl-5-prop-2-enylsulfanylthiadiazole
PubChem CID70160412
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name4-benzyl-5-prop-2-enylsulfanylthiadiazole
SMILESC=CCSc1snnc1Cc1ccccc1
InChIInChI=1S/C12H12N2S2/c1-2-8-15-12-11(13-14-16-12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyMPSCIGOQULVMJT-UHFFFAOYSA-N
XLogP3.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-prop-2-enylsulfanylthiadiazole?
The IUPAC name of 4-benzyl-5-prop-2-enylsulfanylthiadiazole (CID 70160412) is 4-benzyl-5-prop-2-enylsulfanylthiadiazole.
What is the SMILES notation for 4-benzyl-5-prop-2-enylsulfanylthiadiazole?
The canonical SMILES for 4-benzyl-5-prop-2-enylsulfanylthiadiazole is C=CCSc1snnc1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-prop-2-enylsulfanylthiadiazole?
The InChIKey is MPSCIGOQULVMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c1-2-8-15-12-11(13-14-16-12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2.
What are the key properties of 4-benzyl-5-prop-2-enylsulfanylthiadiazole?
4-benzyl-5-prop-2-enylsulfanylthiadiazole has a molecular weight of 248.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-prop-2-enylsulfanylthiadiazole is sourced from PubChem (CID 70160412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).