2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid

C15H22O4S — CID 3075990

IUPAC2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid
SMILESCCCCCSc1cc(OC)c(CC(=O)O)cc1OC
InChIInChI=1S/C15H22O4S/c1-4-5-6-7-20-14-10-12(18-2)11(9-15(16)17)8-13(14)19-3/h8,10H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyCAYSQLKLNHZRHV-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.61
Rot. Bonds9

About 2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid

2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid (PubChem CID 3075990) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid
PubChem CID3075990
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid
SMILESCCCCCSc1cc(OC)c(CC(=O)O)cc1OC
InChIInChI=1S/C15H22O4S/c1-4-5-6-7-20-14-10-12(18-2)11(9-15(16)17)8-13(14)19-3/h8,10H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyCAYSQLKLNHZRHV-UHFFFAOYSA-N
XLogP3.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine
CID 6449154
(E)-but-2-enedioic acid;2-(4-heptylsulfanyl-2,5-dimethoxyphenyl)-N,N-dimethylethanamine
CID 6449159
1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
CID 11461761
2,5-dimethoxy-4-pentylsulfanylbenzaldehyde
CID 11818038
1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 53240944
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
2-[2,5-dimethoxy-4-(methoxymethyl)phenyl]acetic acid
CID 117353062
2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid
CID 141381031
2-(4,5-diamino-2-methoxyphenyl)acetic acid
CID 171010739
1-[4-(2-aminoethylsulfanyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-propylsulfanyl-5-(trifluoromethyl)phenyl]propan-2-one
CID 159853489
methyl 3-amino-4-pentylsulfanylbenzoate
CID 107752910

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid (CID 3075990) is 2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid is CCCCCSc1cc(OC)c(CC(=O)O)cc1OC.
What is the InChIKey of 2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid?
The InChIKey is CAYSQLKLNHZRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-4-5-6-7-20-14-10-12(18-2)11(9-15(16)17)8-13(14)19-3/h8,10H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of 2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid?
2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid has a molecular weight of 298.40 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid is sourced from PubChem (CID 3075990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).