2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid

C14H20O2S — CID 59908164

IUPAC2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid
SMILESCc1c(C)c(C)c(CSCC(=O)O)c(C)c1C
InChIInChI=1S/C14H20O2S/c1-8-9(2)11(4)13(12(5)10(8)3)6-17-7-14(15)16/h6-7H2,1-5H3,(H,15,16)
InChIKeyAFRYQDVNELJVBO-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.55
Rot. Bonds4

About 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid

2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid (PubChem CID 59908164) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid
PubChem CID59908164
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid
SMILESCc1c(C)c(C)c(CSCC(=O)O)c(C)c1C
InChIInChI=1S/C14H20O2S/c1-8-9(2)11(4)13(12(5)10(8)3)6-17-7-14(15)16/h6-7H2,1-5H3,(H,15,16)
InChIKeyAFRYQDVNELJVBO-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid (CID 59908164) is 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid is Cc1c(C)c(C)c(CSCC(=O)O)c(C)c1C.
What is the InChIKey of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid?
The InChIKey is AFRYQDVNELJVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-8-9(2)11(4)13(12(5)10(8)3)6-17-7-14(15)16/h6-7H2,1-5H3,(H,15,16).
What are the key properties of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid?
2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid has a molecular weight of 252.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 59908164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).