methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate

C10H14O5S3 — CID 536451

IUPACmethyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)C(C)C)c(S(C)=O)s1
InChIInChI=1S/C10H14O5S3/c1-6(2)18(13,14)8-5-7(9(11)15-3)16-10(8)17(4)12/h5-6H,1-4H3
InChIKeyJZJQELXYTPSLTE-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.45
Rot. Bonds4

About methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate

methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate (PubChem CID 536451) has the molecular formula C10H14O5S3 and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate
PubChem CID536451
Molecular FormulaC10H14O5S3
Molecular Weight310.42 g/mol
Exact Mass310.00
IUPAC Namemethyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)C(C)C)c(S(C)=O)s1
InChIInChI=1S/C10H14O5S3/c1-6(2)18(13,14)8-5-7(9(11)15-3)16-10(8)17(4)12/h5-6H,1-4H3
InChIKeyJZJQELXYTPSLTE-UHFFFAOYSA-N
XLogP1.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate (CID 536451) is methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)C(C)C)c(S(C)=O)s1.
What is the InChIKey of methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The InChIKey is JZJQELXYTPSLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S3/c1-6(2)18(13,14)8-5-7(9(11)15-3)16-10(8)17(4)12/h5-6H,1-4H3.
What are the key properties of methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate?
methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfinyl-4-propan-2-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 536451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).