ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate

C10H11NO2S4 — CID 10590722

IUPACethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate
SMILESCCOC(=O)c1c2ssc(SC)c-2n(C)c1=S
InChIInChI=1S/C10H11NO2S4/c1-4-13-9(12)5-7-6(11(2)8(5)14)10(15-3)17-16-7/h4H2,1-3H3
InChIKeyLBDBTQWOZDWEQD-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.88
Rot. Bonds3

About ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate

ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate (PubChem CID 10590722) has the molecular formula C10H11NO2S4 and a molecular weight of 305.47 g/mol. Its IUPAC name is ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate
PubChem CID10590722
Molecular FormulaC10H11NO2S4
Molecular Weight305.47 g/mol
Exact Mass304.97
IUPAC Nameethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate
SMILESCCOC(=O)c1c2ssc(SC)c-2n(C)c1=S
InChIInChI=1S/C10H11NO2S4/c1-4-13-9(12)5-7-6(11(2)8(5)14)10(15-3)17-16-7/h4H2,1-3H3
InChIKeyLBDBTQWOZDWEQD-UHFFFAOYSA-N
XLogP3.88
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
ethyl 4-acetyl-1,3-dimethyl-5-methylsulfanylpyrrole-2-carboxylate
CID 11357281
ethyl 3-hydroxy-5-methylsulfanylthieno[3,2-b]furan-6-carboxylate
CID 134836872
4-O-benzyl 2-O-ethyl 5-[2-(5-ethoxycarbonyl-4-methyl-3-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-1-methyl-4,5-diphenyl-6-sulfanylidene-3-pyridinyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 14790601
ethyl 3-hydroxy-5-methylsulfanyl-2H-thieno[3,2-b]furan-2-ide-6-carboxylate;yttrium
CID 134836871
ethyl 4,5-diethyl-1-methylpyrrole-2-carboxylate
CID 19374234
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate
CID 83417548
ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate
CID 56926832
2-(3-ethoxycarbonyl-4,5-diethyl-1-methylpyrrol-2-yl)acetic acid
CID 67630683
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
diethyl 2-cyclohexyl-3-sulfanylidene-1,2-thiazole-4,5-dicarboxylate
CID 122206049

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate?
The IUPAC name of ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate (CID 10590722) is ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate is CCOC(=O)c1c2ssc(SC)c-2n(C)c1=S.
What is the InChIKey of ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate?
The InChIKey is LBDBTQWOZDWEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S4/c1-4-13-9(12)5-7-6(11(2)8(5)14)10(15-3)17-16-7/h4H2,1-3H3.
What are the key properties of ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate?
ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate has a molecular weight of 305.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-methylsulfanyl-5-sulfanylidenedithiolo[4,3-b]pyrrole-6-carboxylate is sourced from PubChem (CID 10590722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).