S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate

C11H10N2OS2 — CID 13288303

IUPACS-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate
SMILESCc1nnc(SC(=O)Cc2ccccc2)s1
InChIInChI=1S/C11H10N2OS2/c1-8-12-13-11(15-8)16-10(14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyDFBLFFCEYNWQMN-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.71
Rot. Bonds3

About S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate

S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate (PubChem CID 13288303) has the molecular formula C11H10N2OS2 and a molecular weight of 250.35 g/mol. Its IUPAC name is S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate.

Molecular Properties

Compound NameS-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate
PubChem CID13288303
Molecular FormulaC11H10N2OS2
Molecular Weight250.35 g/mol
Exact Mass250.02
IUPAC NameS-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate
SMILESCc1nnc(SC(=O)Cc2ccccc2)s1
InChIInChI=1S/C11H10N2OS2/c1-8-12-13-11(15-8)16-10(14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyDFBLFFCEYNWQMN-UHFFFAOYSA-N
XLogP2.71
TPSA42.85 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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate?
The IUPAC name of S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate (CID 13288303) is S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate.
What is the SMILES notation for S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate?
The canonical SMILES for S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate is Cc1nnc(SC(=O)Cc2ccccc2)s1.
What is the InChIKey of S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate?
The InChIKey is DFBLFFCEYNWQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS2/c1-8-12-13-11(15-8)16-10(14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate?
S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate has a molecular weight of 250.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate is sourced from PubChem (CID 13288303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).