3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid

C14H20O2S — CID 66136495

IUPAC3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid
SMILESCc1cc(C)c(CSC(C)CC(=O)O)c(C)c1
InChIInChI=1S/C14H20O2S/c1-9-5-10(2)13(11(3)6-9)8-17-12(4)7-14(15)16/h5-6,12H,7-8H2,1-4H3,(H,15,16)
InChIKeyAJPHIZZKQPZARI-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.71
Rot. Bonds5

About 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid

3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid (PubChem CID 66136495) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid
PubChem CID66136495
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid
SMILESCc1cc(C)c(CSC(C)CC(=O)O)c(C)c1
InChIInChI=1S/C14H20O2S/c1-9-5-10(2)13(11(3)6-9)8-17-12(4)7-14(15)16/h5-6,12H,7-8H2,1-4H3,(H,15,16)
InChIKeyAJPHIZZKQPZARI-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid (CID 66136495) is 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid is Cc1cc(C)c(CSC(C)CC(=O)O)c(C)c1.
What is the InChIKey of 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid?
The InChIKey is AJPHIZZKQPZARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-9-5-10(2)13(11(3)6-9)8-17-12(4)7-14(15)16/h5-6,12H,7-8H2,1-4H3,(H,15,16).
What are the key properties of 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid?
3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid has a molecular weight of 252.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trimethylphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66136495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).