5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid

C12H16O4S2 — CID 80728077

IUPAC5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CS(=O)C1CCOCC1
InChIInChI=1S/C12H16O4S2/c1-8-9(6-11(17-8)12(13)14)7-18(15)10-2-4-16-5-3-10/h6,10H,2-5,7H2,1H3,(H,13,14)
InChIKeyPGDBHAHMDLVWLU-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.18
Rot. Bonds4

About 5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid

5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid (PubChem CID 80728077) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid
PubChem CID80728077
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Name5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CS(=O)C1CCOCC1
InChIInChI=1S/C12H16O4S2/c1-8-9(6-11(17-8)12(13)14)7-18(15)10-2-4-16-5-3-10/h6,10H,2-5,7H2,1H3,(H,13,14)
InChIKeyPGDBHAHMDLVWLU-UHFFFAOYSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid (CID 80728077) is 5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CS(=O)C1CCOCC1.
What is the InChIKey of 5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid?
The InChIKey is PGDBHAHMDLVWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-8-9(6-11(17-8)12(13)14)7-18(15)10-2-4-16-5-3-10/h6,10H,2-5,7H2,1H3,(H,13,14).
What are the key properties of 5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid?
5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(oxan-4-ylsulfinylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 80728077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).