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

C13H11ClO3S — CID 22687747

IUPAC4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1ccccc1Cl
InChIInChI=1S/C13H11ClO3S/c1-8-9(6-11(17-8)13(15)16)7-18-12-5-3-2-4-10(12)14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyNHHSEMIORKEUBS-UHFFFAOYSA-N
MW282.75 g/mol
LogP4.23
Rot. Bonds4

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

4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid (PubChem CID 22687747) has the molecular formula C13H11ClO3S and a molecular weight of 282.75 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
PubChem CID22687747
Molecular FormulaC13H11ClO3S
Molecular Weight282.75 g/mol
Exact Mass282.01
IUPAC Name4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1ccccc1Cl
InChIInChI=1S/C13H11ClO3S/c1-8-9(6-11(17-8)13(15)16)7-18-12-5-3-2-4-10(12)14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyNHHSEMIORKEUBS-UHFFFAOYSA-N
XLogP4.23
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 55054156
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
4-[(2,5-dichlorophenyl)sulfanylmethyl]-5-methylfuran-2-carbohydrazide
CID 63580050
4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 62979014
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79511384
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 539647
5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 778140
5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 107746259
4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 107770126
5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20990292

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid (CID 22687747) is 4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is NHHSEMIORKEUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3S/c1-8-9(6-11(17-8)13(15)16)7-18-12-5-3-2-4-10(12)14/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 282.75 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 22687747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).