5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid

C14H14O4S — CID 63941993

IUPAC5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid
SMILESCc1cccc(OCCSc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H14O4S/c1-10-3-2-4-11(9-10)17-7-8-19-13-6-5-12(18-13)14(15)16/h2-6,9H,7-8H2,1H3,(H,15,16)
InChIKeyNMPUTJLWURFIDL-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.46
Rot. Bonds6

About 5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid

5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid (PubChem CID 63941993) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid
PubChem CID63941993
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid
SMILESCc1cccc(OCCSc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H14O4S/c1-10-3-2-4-11(9-10)17-7-8-19-13-6-5-12(18-13)14(15)16/h2-6,9H,7-8H2,1H3,(H,15,16)
InChIKeyNMPUTJLWURFIDL-UHFFFAOYSA-N
XLogP3.46
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.46
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

5-[2-(4-methoxyphenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63942993
2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid
CID 43238209
5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid
CID 123122722
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
4-(3-methylphenoxy)-1-(4-methylphenyl)butan-2-one
CID 105078833
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174
1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one
CID 22154490
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
CID 69467894
3-[2-(3-methylphenoxy)ethylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369462

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid (CID 63941993) is 5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid is Cc1cccc(OCCSc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid?
The InChIKey is NMPUTJLWURFIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-10-3-2-4-11(9-10)17-7-8-19-13-6-5-12(18-13)14(15)16/h2-6,9H,7-8H2,1H3,(H,15,16).
What are the key properties of 5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid?
5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 63941993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).