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

C13H11BrO3S — CID 43416917

IUPAC5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSc2ccc(Br)cc2)cc1C(=O)O
InChIInChI=1S/C13H11BrO3S/c1-8-12(13(15)16)6-10(17-8)7-18-11-4-2-9(14)3-5-11/h2-6H,7H2,1H3,(H,15,16)
InChIKeyIYLBCQFQCIXWRX-UHFFFAOYSA-N
MW327.20 g/mol
LogP4.34
Rot. Bonds4

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

5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 43416917) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
PubChem CID43416917
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Name5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSc2ccc(Br)cc2)cc1C(=O)O
InChIInChI=1S/C13H11BrO3S/c1-8-12(13(15)16)6-10(17-8)7-18-11-4-2-9(14)3-5-11/h2-6H,7H2,1H3,(H,15,16)
InChIKeyIYLBCQFQCIXWRX-UHFFFAOYSA-N
XLogP4.34
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416939
5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416948
5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416943
5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992888
5-[(4-hydroxyphenyl)sulfanylmethyl]-2-methylfuran-3-carbohydrazide
CID 63581074
2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid
CID 135253629
5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 113222013
5-[(2-amino-5-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carbohydrazide
CID 79533674
5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 79511165
2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43477282
5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 63213037
5-(3-hydroxybutan-2-ylsulfanylmethyl)-2-methylfuran-3-carboxylic acid
CID 107770104

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (CID 43416917) is 5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CSc2ccc(Br)cc2)cc1C(=O)O.
What is the InChIKey of 5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is IYLBCQFQCIXWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c1-8-12(13(15)16)6-10(17-8)7-18-11-4-2-9(14)3-5-11/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 327.20 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 43416917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).