5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid

C9H9NO3S — CID 2193152

IUPAC5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid
SMILESN#CCCSCc1ccc(C(=O)O)o1
InChIInChI=1S/C9H9NO3S/c10-4-1-5-14-6-7-2-3-8(13-7)9(11)12/h2-3H,1,5-6H2,(H,11,12)
InChIKeyKXHJJUBTIZNZRR-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.12
Rot. Bonds5

About 5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid

5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid (PubChem CID 2193152) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid
PubChem CID2193152
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid
SMILESN#CCCSCc1ccc(C(=O)O)o1
InChIInChI=1S/C9H9NO3S/c10-4-1-5-14-6-7-2-3-8(13-7)9(11)12/h2-3H,1,5-6H2,(H,11,12)
InChIKeyKXHJJUBTIZNZRR-UHFFFAOYSA-N
XLogP2.12
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid (CID 2193152) is 5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid is N#CCCSCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid?
The InChIKey is KXHJJUBTIZNZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c10-4-1-5-14-6-7-2-3-8(13-7)9(11)12/h2-3H,1,5-6H2,(H,11,12).
What are the key properties of 5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid?
5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid has a molecular weight of 211.24 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanoethylsulfanylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 2193152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).