2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid

C14H20O2S — CID 79014906

IUPAC2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
SMILESCC(C)c1ccc(CSC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H20O2S/c1-10(2)12-7-5-11(6-8-12)9-17-14(3,4)13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16)
InChIKeyVKRDBOFJPDQUGH-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.91
Rot. Bonds5

About 2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid

2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid (PubChem CID 79014906) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
PubChem CID79014906
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
SMILESCC(C)c1ccc(CSC(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H20O2S/c1-10(2)12-7-5-11(6-8-12)9-17-14(3,4)13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16)
InChIKeyVKRDBOFJPDQUGH-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydrazinyl-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
CID 82129570
2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid
CID 122127310
2-benzylsulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43218705
2-cyclopropyl-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
CID 83154352
2-methyl-2-(4-propan-2-ylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 10688529
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
CID 44581586
2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid
CID 122129128
2-methyl-2-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
CID 43089477
2-hydroxy-2-(4-propan-2-ylphenyl)propanoic acid
CID 19855513
(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
CID 82086217
2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
CID 115428681
2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 94779815

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid (CID 79014906) is 2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid is CC(C)c1ccc(CSC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is VKRDBOFJPDQUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-10(2)12-7-5-11(6-8-12)9-17-14(3,4)13(15)16/h5-8,10H,9H2,1-4H3,(H,15,16).
What are the key properties of 2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid?
2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 252.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 79014906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).