2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid

C14H20O2S — CID 3058331

IUPAC2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C14H20O2S/c1-13(2,3)10-6-8-11(9-7-10)17-14(4,5)12(15)16/h6-9H,1-5H3,(H,15,16)
InChIKeyYMUAERMTSSEJPG-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.94
Rot. Bonds3

About 2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid

2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 3058331) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid
PubChem CID3058331
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C14H20O2S/c1-13(2,3)10-6-8-11(9-7-10)17-14(4,5)12(15)16/h6-9H,1-5H3,(H,15,16)
InChIKeyYMUAERMTSSEJPG-UHFFFAOYSA-N
XLogP3.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid (CID 3058331) is 2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is YMUAERMTSSEJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-13(2,3)10-6-8-11(9-7-10)17-14(4,5)12(15)16/h6-9H,1-5H3,(H,15,16).
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid?
2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 252.38 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 3058331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).