5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid

C14H14O4S — CID 43416939

IUPAC5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCOc1ccc(SCc2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C14H14O4S/c1-9-13(14(15)16)7-11(18-9)8-19-12-5-3-10(17-2)4-6-12/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyJRHWZVIJZCVCGV-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.59
Rot. Bonds5

About 5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid

5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 43416939) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
PubChem CID43416939
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCOc1ccc(SCc2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C14H14O4S/c1-9-13(14(15)16)7-11(18-9)8-19-12-5-3-10(17-2)4-6-12/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyJRHWZVIJZCVCGV-UHFFFAOYSA-N
XLogP3.59
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917
5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 79511165
5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416943
2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid
CID 135253629
5-[[2-(4-methoxyphenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687189
5-[(4-hydroxyphenyl)sulfanylmethyl]-2-methylfuran-3-carbohydrazide
CID 63581074
5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 4065415
5-[[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687185
5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 113222013
2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 43417411
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43618208
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103258045

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (CID 43416939) is 5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is COc1ccc(SCc2cc(C(=O)O)c(C)o2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is JRHWZVIJZCVCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9-13(14(15)16)7-11(18-9)8-19-12-5-3-10(17-2)4-6-12/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 43416939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).