5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid

C12H16O4S — CID 107746094

IUPAC5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSC1CCOC1C
InChIInChI=1S/C12H16O4S/c1-7-9(5-10(16-7)12(13)14)6-17-11-3-4-15-8(11)2/h5,8,11H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyWKNWFJIQMSFYSX-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.70
Rot. Bonds4

About 5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid

5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 107746094) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID107746094
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSC1CCOC1C
InChIInChI=1S/C12H16O4S/c1-7-9(5-10(16-7)12(13)14)6-17-11-3-4-15-8(11)2/h5,8,11H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyWKNWFJIQMSFYSX-UHFFFAOYSA-N
XLogP2.70
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid
CID 82739295
3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
CID 107746125
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 107746093
4-[[(4-hydroxycyclohexyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106137095
[4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 107754343
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 107746095
4-[[(2-ethyloxolan-3-yl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 114106528
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
CID 107746132
3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide
CID 97326732
5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 107746259
4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 121230520

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 107746094) is 5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSC1CCOC1C.
What is the InChIKey of 5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is WKNWFJIQMSFYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-7-9(5-10(16-7)12(13)14)6-17-11-3-4-15-8(11)2/h5,8,11H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 256.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 107746094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).