2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid

C13H16O2S — CID 116516565

IUPAC2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid
SMILESCC(C)(SC1CC1c1ccccc1)C(=O)O
InChIInChI=1S/C13H16O2S/c1-13(2,12(14)15)16-11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3,(H,14,15)
InChIKeyFUFMDGBDAYOWIY-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.14
Rot. Bonds4

About 2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid

2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid (PubChem CID 116516565) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid
PubChem CID116516565
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid
SMILESCC(C)(SC1CC1c1ccccc1)C(=O)O
InChIInChI=1S/C13H16O2S/c1-13(2,12(14)15)16-11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3,(H,14,15)
InChIKeyFUFMDGBDAYOWIY-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid (CID 116516565) is 2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid is CC(C)(SC1CC1c1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid?
The InChIKey is FUFMDGBDAYOWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(2,12(14)15)16-11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid?
2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid has a molecular weight of 236.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-phenylcyclopropyl)sulfanylpropanoic acid is sourced from PubChem (CID 116516565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).