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

C13H12O4S — CID 113430030

IUPAC5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CSc2cccc(O)c2)oc1C(=O)O
InChIInChI=1S/C13H12O4S/c1-8-5-10(17-12(8)13(15)16)7-18-11-4-2-3-9(14)6-11/h2-6,14H,7H2,1H3,(H,15,16)
InChIKeyUZYUOPZUVOEUPX-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.28
Rot. Bonds4

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

5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid (PubChem CID 113430030) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
PubChem CID113430030
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CSc2cccc(O)c2)oc1C(=O)O
InChIInChI=1S/C13H12O4S/c1-8-5-10(17-12(8)13(15)16)7-18-11-4-2-3-9(14)6-11/h2-6,14H,7H2,1H3,(H,15,16)
InChIKeyUZYUOPZUVOEUPX-UHFFFAOYSA-N
XLogP3.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 43620919
5-[(3-hydroxyphenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 104589939
5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 43620880
5-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61319261
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
CID 55112831
5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61285924
5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 79682253
5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 66229668
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenol
CID 104590639
5-[(3-hydroxyphenyl)sulfanylmethyl]furan-3-carbohydrazide
CID 104591174
2-[4-[(3-hydroxyphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345300

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid (CID 113430030) is 5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CSc2cccc(O)c2)oc1C(=O)O.
What is the InChIKey of 5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is UZYUOPZUVOEUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-8-5-10(17-12(8)13(15)16)7-18-11-4-2-3-9(14)6-11/h2-6,14H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid?
5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 113430030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).