S-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate

C7H10N2OS2 — CID 15475343

IUPACS-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate
SMILESCC(=O)SCCc1csc(N)n1
InChIInChI=1S/C7H10N2OS2/c1-5(10)11-3-2-6-4-12-7(8)9-6/h4H,2-3H2,1H3,(H2,8,9)
InChIKeyKKEQRTLDYICCGT-UHFFFAOYSA-N
MW202.30 g/mol
LogP1.55
Rot. Bonds3

About S-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate

S-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate (PubChem CID 15475343) has the molecular formula C7H10N2OS2 and a molecular weight of 202.30 g/mol. Its IUPAC name is S-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate
PubChem CID15475343
Molecular FormulaC7H10N2OS2
Molecular Weight202.30 g/mol
Exact Mass202.02
IUPAC NameS-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate
SMILESCC(=O)SCCc1csc(N)n1
InChIInChI=1S/C7H10N2OS2/c1-5(10)11-3-2-6-4-12-7(8)9-6/h4H,2-3H2,1H3,(H2,8,9)
InChIKeyKKEQRTLDYICCGT-UHFFFAOYSA-N
XLogP1.55
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
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-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate?
The IUPAC name of S-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate (CID 15475343) is S-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate?
The canonical SMILES for S-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate is CC(=O)SCCc1csc(N)n1.
What is the InChIKey of S-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate?
The InChIKey is KKEQRTLDYICCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS2/c1-5(10)11-3-2-6-4-12-7(8)9-6/h4H,2-3H2,1H3,(H2,8,9).
What are the key properties of S-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate?
S-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate has a molecular weight of 202.30 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-amino-1,3-thiazol-4-yl)ethyl] ethanethioate is sourced from PubChem (CID 15475343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).