ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate

C9H11NO2S2 — CID 57450167

IUPACethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2csc(=S)[nH]2)CC1
InChIInChI=1S/C9H11NO2S2/c1-2-12-7(11)9(3-4-9)6-5-14-8(13)10-6/h5H,2-4H2,1H3,(H,10,13)
InChIKeyMWCWPPHTEINEQC-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.40
Rot. Bonds3

About ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate

ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 57450167) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate
PubChem CID57450167
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Nameethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2csc(=S)[nH]2)CC1
InChIInChI=1S/C9H11NO2S2/c1-2-12-7(11)9(3-4-9)6-5-14-8(13)10-6/h5H,2-4H2,1H3,(H,10,13)
InChIKeyMWCWPPHTEINEQC-UHFFFAOYSA-N
XLogP2.40
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate (CID 57450167) is ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate is CCOC(=O)C1(c2csc(=S)[nH]2)CC1.
What is the InChIKey of ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is MWCWPPHTEINEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c1-2-12-7(11)9(3-4-9)6-5-14-8(13)10-6/h5H,2-4H2,1H3,(H,10,13).
What are the key properties of ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate?
ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 229.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 57450167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).