6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid

C16H24O3S — CID 117098039

IUPAC6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid
SMILESCc1ccc(OCCCSCCCCCC(=O)O)cc1
InChIInChI=1S/C16H24O3S/c1-14-7-9-15(10-8-14)19-11-5-13-20-12-4-2-3-6-16(17)18/h7-10H,2-6,11-13H2,1H3,(H,17,18)
InChIKeyYPBLHVKEFHPRMJ-UHFFFAOYSA-N
MW296.43 g/mol
LogP4.14
Rot. Bonds11

About 6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid

6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid (PubChem CID 117098039) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid
PubChem CID117098039
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid
SMILESCc1ccc(OCCCSCCCCCC(=O)O)cc1
InChIInChI=1S/C16H24O3S/c1-14-7-9-15(10-8-14)19-11-5-13-20-12-4-2-3-6-16(17)18/h7-10H,2-6,11-13H2,1H3,(H,17,18)
InChIKeyYPBLHVKEFHPRMJ-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid
CID 117097925
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
dodecanedioic acid;1,4-xylene
CID 66586315
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
9-phenoxynonanoic acid
CID 15887638
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731597
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
9-(4-fluorophenoxy)nonanoic acid
CID 66875133

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid?
The IUPAC name of 6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid (CID 117098039) is 6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid.
What is the SMILES notation for 6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid?
The canonical SMILES for 6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid is Cc1ccc(OCCCSCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid?
The InChIKey is YPBLHVKEFHPRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-14-7-9-15(10-8-14)19-11-5-13-20-12-4-2-3-6-16(17)18/h7-10H,2-6,11-13H2,1H3,(H,17,18).
What are the key properties of 6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid?
6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid has a molecular weight of 296.43 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid is sourced from PubChem (CID 117098039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).