3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid

C11H10O4S2 — CID 61303150

IUPAC3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid
SMILESCc1cc(CS(=O)c2cccs2)oc1C(=O)O
InChIInChI=1S/C11H10O4S2/c1-7-5-8(15-10(7)11(12)13)6-17(14)9-3-2-4-16-9/h2-5H,6H2,1H3,(H,12,13)
InChIKeyXXFLVLKFIPUKGI-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.66
Rot. Bonds4

About 3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid

3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid (PubChem CID 61303150) has the molecular formula C11H10O4S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid
PubChem CID61303150
Molecular FormulaC11H10O4S2
Molecular Weight270.33 g/mol
Exact Mass270.00
IUPAC Name3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid
SMILESCc1cc(CS(=O)c2cccs2)oc1C(=O)O
InChIInChI=1S/C11H10O4S2/c1-7-5-8(15-10(7)11(12)13)6-17(14)9-3-2-4-16-9/h2-5H,6H2,1H3,(H,12,13)
InChIKeyXXFLVLKFIPUKGI-UHFFFAOYSA-N
XLogP2.66
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
CID 61301768
5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
CID 61301771
3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid
CID 43621002
3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid
CID 107753241
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 113430030
3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 43620919
3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
CID 103231536
1-(2,5-dimethylthiophen-3-yl)-2-thiophen-2-ylsulfinylethanone
CID 64640088
3-methyl-5-(naphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 678938

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid (CID 61303150) is 3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid is Cc1cc(CS(=O)c2cccs2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid?
The InChIKey is XXFLVLKFIPUKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S2/c1-7-5-8(15-10(7)11(12)13)6-17(14)9-3-2-4-16-9/h2-5H,6H2,1H3,(H,12,13).
What are the key properties of 3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid?
3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 61303150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).