methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate

C8H11NO2S2 — CID 57450166

IUPACmethyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate
SMILESCOC(=O)C(C)(C)c1csc(=S)[nH]1
InChIInChI=1S/C8H11NO2S2/c1-8(2,6(10)11-3)5-4-13-7(12)9-5/h4H,1-3H3,(H,9,12)
InChIKeyZSJJSQBUGDSCKW-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.26
Rot. Bonds2

About methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate

methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate (PubChem CID 57450166) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate
PubChem CID57450166
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Namemethyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate
SMILESCOC(=O)C(C)(C)c1csc(=S)[nH]1
InChIInChI=1S/C8H11NO2S2/c1-8(2,6(10)11-3)5-4-13-7(12)9-5/h4H,1-3H3,(H,9,12)
InChIKeyZSJJSQBUGDSCKW-UHFFFAOYSA-N
XLogP2.26
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate?
The IUPAC name of methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate (CID 57450166) is methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate?
The canonical SMILES for methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate is COC(=O)C(C)(C)c1csc(=S)[nH]1.
What is the InChIKey of methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate?
The InChIKey is ZSJJSQBUGDSCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-8(2,6(10)11-3)5-4-13-7(12)9-5/h4H,1-3H3,(H,9,12).
What are the key properties of methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate?
methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate has a molecular weight of 217.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 57450166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).