O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate

C11H10N2OS2 — CID 121223002

IUPACO-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate
SMILESCc1nnc(COC(=S)c2ccccc2)s1
InChIInChI=1S/C11H10N2OS2/c1-8-12-13-10(16-8)7-14-11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyVLCDZKIFIOAGEY-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.74
Rot. Bonds3

About O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate

O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate (PubChem CID 121223002) has the molecular formula C11H10N2OS2 and a molecular weight of 250.35 g/mol. Its IUPAC name is O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate.

Molecular Properties

Compound NameO-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate
PubChem CID121223002
Molecular FormulaC11H10N2OS2
Molecular Weight250.35 g/mol
Exact Mass250.02
IUPAC NameO-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate
SMILESCc1nnc(COC(=S)c2ccccc2)s1
InChIInChI=1S/C11H10N2OS2/c1-8-12-13-10(16-8)7-14-11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyVLCDZKIFIOAGEY-UHFFFAOYSA-N
XLogP2.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate?
The IUPAC name of O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate (CID 121223002) is O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate.
What is the SMILES notation for O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate?
The canonical SMILES for O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate is Cc1nnc(COC(=S)c2ccccc2)s1.
What is the InChIKey of O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate?
The InChIKey is VLCDZKIFIOAGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS2/c1-8-12-13-10(16-8)7-14-11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate?
O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate has a molecular weight of 250.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate is sourced from PubChem (CID 121223002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).