2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid

C10H14O3S — CID 107779028

IUPAC2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
SMILESCc1occc1SCC(C)(C)C(=O)O
InChIInChI=1S/C10H14O3S/c1-7-8(4-5-13-7)14-6-10(2,3)9(11)12/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyHCLUUYREAYOBAH-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.79
Rot. Bonds4

About 2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid

2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid (PubChem CID 107779028) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
PubChem CID107779028
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
SMILESCc1occc1SCC(C)(C)C(=O)O
InChIInChI=1S/C10H14O3S/c1-7-8(4-5-13-7)14-6-10(2,3)9(11)12/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyHCLUUYREAYOBAH-UHFFFAOYSA-N
XLogP2.79
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid (CID 107779028) is 2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid is Cc1occc1SCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid?
The InChIKey is HCLUUYREAYOBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-7-8(4-5-13-7)14-6-10(2,3)9(11)12/h4-5H,6H2,1-3H3,(H,11,12).
What are the key properties of 2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid?
2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid has a molecular weight of 214.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 107779028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).