S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate

C6H6ClN3O2S2 — CID 141185600

IUPACS-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate
SMILESCC(=O)Sc1nc(NC(=O)CCl)ns1
InChIInChI=1S/C6H6ClN3O2S2/c1-3(11)13-6-9-5(10-14-6)8-4(12)2-7/h2H2,1H3,(H,8,10,12)
InChIKeyQUMBNYAKYLCUFB-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.35
Rot. Bonds3

About S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate

S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate (PubChem CID 141185600) has the molecular formula C6H6ClN3O2S2 and a molecular weight of 251.72 g/mol. Its IUPAC name is S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate.

Molecular Properties

Compound NameS-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate
PubChem CID141185600
Molecular FormulaC6H6ClN3O2S2
Molecular Weight251.72 g/mol
Exact Mass250.96
IUPAC NameS-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate
SMILESCC(=O)Sc1nc(NC(=O)CCl)ns1
InChIInChI=1S/C6H6ClN3O2S2/c1-3(11)13-6-9-5(10-14-6)8-4(12)2-7/h2H2,1H3,(H,8,10,12)
InChIKeyQUMBNYAKYLCUFB-UHFFFAOYSA-N
XLogP1.35
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate?
The IUPAC name of S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate (CID 141185600) is S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate.
What is the SMILES notation for S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate?
The canonical SMILES for S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate is CC(=O)Sc1nc(NC(=O)CCl)ns1.
What is the InChIKey of S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate?
The InChIKey is QUMBNYAKYLCUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2S2/c1-3(11)13-6-9-5(10-14-6)8-4(12)2-7/h2H2,1H3,(H,8,10,12).
What are the key properties of S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate?
S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate has a molecular weight of 251.72 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(2-chloroacetyl)amino]-1,2,4-thiadiazol-5-yl] ethanethioate is sourced from PubChem (CID 141185600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).