2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid

C9H12O3S — CID 107779054

IUPAC2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
SMILESCc1occc1SCC(C)C(=O)O
InChIInChI=1S/C9H12O3S/c1-6(9(10)11)5-13-8-3-4-12-7(8)2/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyOHFROVJGIAHULL-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.40
Rot. Bonds4

About 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid

2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid (PubChem CID 107779054) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
PubChem CID107779054
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
SMILESCc1occc1SCC(C)C(=O)O
InChIInChI=1S/C9H12O3S/c1-6(9(10)11)5-13-8-3-4-12-7(8)2/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyOHFROVJGIAHULL-UHFFFAOYSA-N
XLogP2.40
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107779061
3-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)propanamide
CID 107782021
3-(2-methylfuran-3-yl)sulfanylpropane-1,2-diol
CID 104922695
2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanimidamide
CID 107780463
2-methyl-3-(2-methylbutylsulfanyl)furan
CID 91705262
2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
CID 107779028
1-(2-methylfuran-3-yl)sulfanyl-3-phenylpropan-2-one
CID 107781253
(Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid
CID 107779015
2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylbutanoic acid
CID 107782239
N-ethyl-3-methyl-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine
CID 107784089
1-(2-methylfuran-3-yl)sulfanyl-N-propylpropan-2-amine
CID 107784170
2-(2-methylfuran-3-yl)sulfanylpentanoic acid
CID 107779094

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid (CID 107779054) is 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid is Cc1occc1SCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid?
The InChIKey is OHFROVJGIAHULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-6(9(10)11)5-13-8-3-4-12-7(8)2/h3-4,6H,5H2,1-2H3,(H,10,11).
What are the key properties of 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid?
2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid has a molecular weight of 200.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 107779054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).