2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid

C16H24O3S — CID 105353840

IUPAC2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
SMILESCc1cc(C)cc(OCCCSC(C(=O)O)C(C)C)c1
InChIInChI=1S/C16H24O3S/c1-11(2)15(16(17)18)20-7-5-6-19-14-9-12(3)8-13(4)10-14/h8-11,15H,5-7H2,1-4H3,(H,17,18)
InChIKeySCDBCGRBEUBPMC-UHFFFAOYSA-N
MW296.43 g/mol
LogP3.91
Rot. Bonds8

About 2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid

2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid (PubChem CID 105353840) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
PubChem CID105353840
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
SMILESCc1cc(C)cc(OCCCSC(C(=O)O)C(C)C)c1
InChIInChI=1S/C16H24O3S/c1-11(2)15(16(17)18)20-7-5-6-19-14-9-12(3)8-13(4)10-14/h8-11,15H,5-7H2,1-4H3,(H,17,18)
InChIKeySCDBCGRBEUBPMC-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.91
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

N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide
CID 60542182
3-methyl-2-(2-phenoxyethylsulfanyl)butanoic acid
CID 105353973
2-[3-(3,5-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468764
(2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
CID 106442429
(2S)-2-[3-(3,5-dimethylphenoxy)propylamino]propanoic acid
CID 83194296
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid
CID 43091595
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530
3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid
CID 66138507
2-[cyclopropyl-[3-(3,5-dimethylphenoxy)propyl]amino]propanoic acid
CID 122083029
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-methylbutan-2-yl)urea
CID 47386745
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106449636

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid (CID 105353840) is 2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid is Cc1cc(C)cc(OCCCSC(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid?
The InChIKey is SCDBCGRBEUBPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-11(2)15(16(17)18)20-7-5-6-19-14-9-12(3)8-13(4)10-14/h8-11,15H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid?
2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid has a molecular weight of 296.43 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105353840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).