S-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate

C7H10N2OS2 — CID 59268995

IUPACS-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate
SMILESCCCc1nc(SC(C)=O)ns1
InChIInChI=1S/C7H10N2OS2/c1-3-4-6-8-7(9-12-6)11-5(2)10/h3-4H2,1-2H3
InChIKeySSZFKJNJACCNIV-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.13
Rot. Bonds3

About S-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate

S-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate (PubChem CID 59268995) has the molecular formula C7H10N2OS2 and a molecular weight of 202.30 g/mol. Its IUPAC name is S-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate
PubChem CID59268995
Molecular FormulaC7H10N2OS2
Molecular Weight202.30 g/mol
Exact Mass202.02
IUPAC NameS-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate
SMILESCCCc1nc(SC(C)=O)ns1
InChIInChI=1S/C7H10N2OS2/c1-3-4-6-8-7(9-12-6)11-5(2)10/h3-4H2,1-2H3
InChIKeySSZFKJNJACCNIV-UHFFFAOYSA-N
XLogP2.13
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.13
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-propyl-1,2,4-thiadiazol-3-yl) ethanethioate?
The IUPAC name of S-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate (CID 59268995) is S-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate.
What is the SMILES notation for S-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate?
The canonical SMILES for S-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate is CCCc1nc(SC(C)=O)ns1.
What is the InChIKey of S-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate?
The InChIKey is SSZFKJNJACCNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS2/c1-3-4-6-8-7(9-12-6)11-5(2)10/h3-4H2,1-2H3.
What are the key properties of S-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate?
S-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate has a molecular weight of 202.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-propyl-1,2,4-thiadiazol-3-yl) ethanethioate is sourced from PubChem (CID 59268995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).