2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid

C15H22O2S — CID 94770916

IUPAC2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid
SMILESCc1ccc(C(C)(C)C)cc1CCSCC(=O)O
InChIInChI=1S/C15H22O2S/c1-11-5-6-13(15(2,3)4)9-12(11)7-8-18-10-14(16)17/h5-6,9H,7-8,10H2,1-4H3,(H,16,17)
InChIKeyIUVLLFZNTNBPKA-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.65
Rot. Bonds5

About 2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid

2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid (PubChem CID 94770916) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid
PubChem CID94770916
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid
SMILESCc1ccc(C(C)(C)C)cc1CCSCC(=O)O
InChIInChI=1S/C15H22O2S/c1-11-5-6-13(15(2,3)4)9-12(11)7-8-18-10-14(16)17/h5-6,9H,7-8,10H2,1-4H3,(H,16,17)
InChIKeyIUVLLFZNTNBPKA-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
CID 115005536
3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid
CID 116838224
2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid
CID 82496644
2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
[2-(5-tert-butyl-2-methylphenyl)ethylamino]methanol
CID 115229280
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid
CID 28813923
4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
CID 94686954
(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170095
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]methanesulfonamide
CID 110787932
2-[2-(2,4-dichlorophenyl)ethylsulfanyl]acetic acid
CID 28813945

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid (CID 94770916) is 2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid is Cc1ccc(C(C)(C)C)cc1CCSCC(=O)O.
What is the InChIKey of 2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid?
The InChIKey is IUVLLFZNTNBPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-11-5-6-13(15(2,3)4)9-12(11)7-8-18-10-14(16)17/h5-6,9H,7-8,10H2,1-4H3,(H,16,17).
What are the key properties of 2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid?
2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid has a molecular weight of 266.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 94770916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).