5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one

C10H10N2OS2 — CID 54220612

IUPAC5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one
SMILESCc1ccc(CSc2nc(=O)[nH]s2)cc1
InChIInChI=1S/C10H10N2OS2/c1-7-2-4-8(5-3-7)6-14-10-11-9(13)12-15-10/h2-5H,6H2,1H3,(H,12,13)
InChIKeyQCICFIRREGYENC-UHFFFAOYSA-N
MW238.34 g/mol
LogP2.43
Rot. Bonds3

About 5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one

5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one (PubChem CID 54220612) has the molecular formula C10H10N2OS2 and a molecular weight of 238.34 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one
PubChem CID54220612
Molecular FormulaC10H10N2OS2
Molecular Weight238.34 g/mol
Exact Mass238.02
IUPAC Name5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one
SMILESCc1ccc(CSc2nc(=O)[nH]s2)cc1
InChIInChI=1S/C10H10N2OS2/c1-7-2-4-8(5-3-7)6-14-10-11-9(13)12-15-10/h2-5H,6H2,1H3,(H,12,13)
InChIKeyQCICFIRREGYENC-UHFFFAOYSA-N
XLogP2.43
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one?
The IUPAC name of 5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one (CID 54220612) is 5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one.
What is the SMILES notation for 5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one?
The canonical SMILES for 5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one is Cc1ccc(CSc2nc(=O)[nH]s2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one?
The InChIKey is QCICFIRREGYENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS2/c1-7-2-4-8(5-3-7)6-14-10-11-9(13)12-15-10/h2-5H,6H2,1H3,(H,12,13).
What are the key properties of 5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one?
5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one has a molecular weight of 238.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one is sourced from PubChem (CID 54220612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).