6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid

C22H36O2S — CID 70413182

IUPAC6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid
SMILESCCCCCCCCCc1ccc(CCCCCC(=O)O)c(SC)c1
InChIInChI=1S/C22H36O2S/c1-3-4-5-6-7-8-10-13-19-16-17-20(21(18-19)25-2)14-11-9-12-15-22(23)24/h16-18H,3-15H2,1-2H3,(H,23,24)
InChIKeyGAVPKQCLUYEDQL-UHFFFAOYSA-N
MW364.60 g/mol
LogP6.89
Rot. Bonds15

About 6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid

6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid (PubChem CID 70413182) has the molecular formula C22H36O2S and a molecular weight of 364.60 g/mol. Its IUPAC name is 6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid.

Molecular Properties

Compound Name6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid
PubChem CID70413182
Molecular FormulaC22H36O2S
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid
SMILESCCCCCCCCCc1ccc(CCCCCC(=O)O)c(SC)c1
InChIInChI=1S/C22H36O2S/c1-3-4-5-6-7-8-10-13-19-16-17-20(21(18-19)25-2)14-11-9-12-15-22(23)24/h16-18H,3-15H2,1-2H3,(H,23,24)
InChIKeyGAVPKQCLUYEDQL-UHFFFAOYSA-N
XLogP6.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
CID 117322469
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid
CID 117465985
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
2-ethyl-5-nonylphenol
CID 54394722
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
2-(4-ethyl-3-methylsulfanylphenyl)acetic acid
CID 91880877
2-butyl-5-pentadecylphenol
CID 175271686
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
7-(4-hexylphenoxy)heptanoic acid
CID 54502336

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid?
The IUPAC name of 6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid (CID 70413182) is 6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid.
What is the SMILES notation for 6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid?
The canonical SMILES for 6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid is CCCCCCCCCc1ccc(CCCCCC(=O)O)c(SC)c1.
What is the InChIKey of 6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid?
The InChIKey is GAVPKQCLUYEDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2S/c1-3-4-5-6-7-8-10-13-19-16-17-20(21(18-19)25-2)14-11-9-12-15-22(23)24/h16-18H,3-15H2,1-2H3,(H,23,24).
What are the key properties of 6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid?
6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid has a molecular weight of 364.60 g/mol, XLogP of 6.89, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid is sourced from PubChem (CID 70413182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).