5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid

C14H13ClO3S — CID 113222013

IUPAC5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSCc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C14H13ClO3S/c1-9-13(14(16)17)6-12(18-9)8-19-7-10-2-4-11(15)5-3-10/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeyFXHKNONJCMGEHN-UHFFFAOYSA-N
MW296.78 g/mol
LogP4.37
Rot. Bonds5

About 5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid

5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 113222013) has the molecular formula C14H13ClO3S and a molecular weight of 296.78 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
PubChem CID113222013
Molecular FormulaC14H13ClO3S
Molecular Weight296.78 g/mol
Exact Mass296.03
IUPAC Name5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSCc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C14H13ClO3S/c1-9-13(14(16)17)6-12(18-9)8-19-7-10-2-4-11(15)5-3-10/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeyFXHKNONJCMGEHN-UHFFFAOYSA-N
XLogP4.37
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid
CID 135253629
5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416943
5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416948
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43618208
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917
5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 66105718
5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244932
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806
5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416939
5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244439
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid (CID 113222013) is 5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CSCc2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is FXHKNONJCMGEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3S/c1-9-13(14(16)17)6-12(18-9)8-19-7-10-2-4-11(15)5-3-10/h2-6H,7-8H2,1H3,(H,16,17).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid?
5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 296.78 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 113222013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).