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

Analyze 2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylbutanoic acid
CID 107782239
methyl 2-methyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107782218
2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
CID 107779054
3-(5-amino-2-methylphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629846
(Z)-3-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoic acid
CID 107779015
3-(2-methylfuran-3-yl)sulfanylpropane-1,2-diol
CID 104922695
1-(2-methylfuran-3-yl)sulfanyl-3-phenylpropan-2-one
CID 107781253
2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid
CID 107782026
2-cyclopropyl-3-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)propanamide
CID 107782042
3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 22681630
methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107782150
6-(2-methylfuran-3-yl)sulfanylhexan-3-one
CID 104922699

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).