methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate

C7H8O2S3 — CID 141025774

IUPACmethyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S)c(SC)s1
InChIInChI=1S/C7H8O2S3/c1-9-6(8)5-3-4(10)7(11-2)12-5/h3,10H,1-2H3
InChIKeyYLSFYLUSDKBKNJ-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.55
Rot. Bonds2

About methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate

methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate (PubChem CID 141025774) has the molecular formula C7H8O2S3 and a molecular weight of 220.34 g/mol. Its IUPAC name is methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate
PubChem CID141025774
Molecular FormulaC7H8O2S3
Molecular Weight220.34 g/mol
Exact Mass219.97
IUPAC Namemethyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S)c(SC)s1
InChIInChI=1S/C7H8O2S3/c1-9-6(8)5-3-4(10)7(11-2)12-5/h3,10H,1-2H3
InChIKeyYLSFYLUSDKBKNJ-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate (CID 141025774) is methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate is COC(=O)c1cc(S)c(SC)s1.
What is the InChIKey of methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate?
The InChIKey is YLSFYLUSDKBKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S3/c1-9-6(8)5-3-4(10)7(11-2)12-5/h3,10H,1-2H3.
What are the key properties of methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate?
methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate has a molecular weight of 220.34 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate is sourced from PubChem (CID 141025774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).