S-(2-acetamidoethyl) cyclopropanecarbothioate

C8H13NO2S — CID 11367458

IUPACS-(2-acetamidoethyl) cyclopropanecarbothioate
SMILESCC(=O)NCCSC(=O)C1CC1
InChIInChI=1S/C8H13NO2S/c1-6(10)9-4-5-12-8(11)7-2-3-7/h7H,2-5H2,1H3,(H,9,10)
InChIKeyHPNIKWMEADAMAP-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.79
Rot. Bonds4

About S-(2-acetamidoethyl) cyclopropanecarbothioate

S-(2-acetamidoethyl) cyclopropanecarbothioate (PubChem CID 11367458) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is S-(2-acetamidoethyl) cyclopropanecarbothioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) cyclopropanecarbothioate
PubChem CID11367458
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC NameS-(2-acetamidoethyl) cyclopropanecarbothioate
SMILESCC(=O)NCCSC(=O)C1CC1
InChIInChI=1S/C8H13NO2S/c1-6(10)9-4-5-12-8(11)7-2-3-7/h7H,2-5H2,1H3,(H,9,10)
InChIKeyHPNIKWMEADAMAP-UHFFFAOYSA-N
XLogP0.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) cyclopropanecarbothioate?
The IUPAC name of S-(2-acetamidoethyl) cyclopropanecarbothioate (CID 11367458) is S-(2-acetamidoethyl) cyclopropanecarbothioate.
What is the SMILES notation for S-(2-acetamidoethyl) cyclopropanecarbothioate?
The canonical SMILES for S-(2-acetamidoethyl) cyclopropanecarbothioate is CC(=O)NCCSC(=O)C1CC1.
What is the InChIKey of S-(2-acetamidoethyl) cyclopropanecarbothioate?
The InChIKey is HPNIKWMEADAMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-6(10)9-4-5-12-8(11)7-2-3-7/h7H,2-5H2,1H3,(H,9,10).
What are the key properties of S-(2-acetamidoethyl) cyclopropanecarbothioate?
S-(2-acetamidoethyl) cyclopropanecarbothioate has a molecular weight of 187.26 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) cyclopropanecarbothioate is sourced from PubChem (CID 11367458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).