tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate

C12H15NO2SSe2 — CID 54754240

IUPACtert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate
SMILESCc1c2[se]c(=S)[se]c2c(C)n1C(=O)OC(C)(C)C
InChIInChI=1S/C12H15NO2SSe2/c1-6-8-9(18-11(16)17-8)7(2)13(6)10(14)15-12(3,4)5/h1-5H3
InChIKeyQMLFCOYTHZZODF-UHFFFAOYSA-N
MW395.24 g/mol
LogP2.88
Rot. Bonds

About tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate

tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 54754240) has the molecular formula C12H15NO2SSe2 and a molecular weight of 395.24 g/mol. Its IUPAC name is tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate
PubChem CID54754240
Molecular FormulaC12H15NO2SSe2
Molecular Weight395.24 g/mol
Exact Mass396.92
IUPAC Nametert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate
SMILESCc1c2[se]c(=S)[se]c2c(C)n1C(=O)OC(C)(C)C
InChIInChI=1S/C12H15NO2SSe2/c1-6-8-9(18-11(16)17-8)7(2)13(6)10(14)15-12(3,4)5/h1-5H3
InChIKeyQMLFCOYTHZZODF-UHFFFAOYSA-N
XLogP2.88
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane
CID 143243745
tert-butyl 2,5-bis(trimethylstannyl)pyrrole-1-carboxylate
CID 15169099
tert-butyl 2-ethyl-4-(1-hydroxyethyl)-5-methylimidazole-1-carboxylate
CID 58592754
tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate
CID 139840186
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate
CID 147197197
[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 174084344
tert-butyl 2-ethyl-4-formyl-5-methylimidazole-1-carboxylate
CID 58592777
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate
CID 165371899
tert-butyl 5-ethyl-2-methylimidazole-1-carboxylate
CID 59476393
1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
CID 135007945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate (CID 54754240) is tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate is Cc1c2[se]c(=S)[se]c2c(C)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is QMLFCOYTHZZODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2SSe2/c1-6-8-9(18-11(16)17-8)7(2)13(6)10(14)15-12(3,4)5/h1-5H3.
What are the key properties of tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 395.24 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 54754240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).