3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid

C15H16O3S — CID 55112831

IUPAC3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cccc(CSCc2cc(C)c(C(=O)O)o2)c1
InChIInChI=1S/C15H16O3S/c1-10-4-3-5-12(6-10)8-19-9-13-7-11(2)14(18-13)15(16)17/h3-7H,8-9H2,1-2H3,(H,16,17)
InChIKeyNWEFAZBVQMEJQD-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.03
Rot. Bonds5

About 3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid

3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid (PubChem CID 55112831) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
PubChem CID55112831
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cccc(CSCc2cc(C)c(C(=O)O)o2)c1
InChIInChI=1S/C15H16O3S/c1-10-4-3-5-12(6-10)8-19-9-13-7-11(2)14(18-13)15(16)17/h3-7H,8-9H2,1-2H3,(H,16,17)
InChIKeyNWEFAZBVQMEJQD-UHFFFAOYSA-N
XLogP4.03
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62770742
5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 63580705
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 79682253
5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 66229668
5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 113430030
N-[(4-methylphenyl)methyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 3432253
3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 43620919
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid
CID 63098284

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid (CID 55112831) is 3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid is Cc1cccc(CSCc2cc(C)c(C(=O)O)o2)c1.
What is the InChIKey of 3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is NWEFAZBVQMEJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-10-4-3-5-12(6-10)8-19-9-13-7-11(2)14(18-13)15(16)17/h3-7H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid?
3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 55112831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).