2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid

C11H14O2S — CID 28813923

IUPAC2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid
SMILESCc1ccc(CCSCC(=O)O)cc1
InChIInChI=1S/C11H14O2S/c1-9-2-4-10(5-3-9)6-7-14-8-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)
InChIKeyDPOJZVHFEWINIB-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.36
Rot. Bonds5

About 2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid

2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid (PubChem CID 28813923) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid
PubChem CID28813923
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid
SMILESCc1ccc(CCSCC(=O)O)cc1
InChIInChI=1S/C11H14O2S/c1-9-2-4-10(5-3-9)6-7-14-8-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)
InChIKeyDPOJZVHFEWINIB-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.36
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

2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid
CID 43237599
2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
CID 43519860
2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid
CID 94769435
2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate
CID 144937728
2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine
CID 94766822
10-(4-methylphenyl)decanoic acid
CID 54262490
2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
CID 71765934
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119241511
2-[2-(5-tert-butyl-2-methylphenyl)ethylsulfanyl]acetic acid
CID 94770916
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid (CID 28813923) is 2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid is Cc1ccc(CCSCC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid?
The InChIKey is DPOJZVHFEWINIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-9-2-4-10(5-3-9)6-7-14-8-11(12)13/h2-5H,6-8H2,1H3,(H,12,13).
What are the key properties of 2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid?
2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid has a molecular weight of 210.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 28813923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).