4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid

C11H11NO2S2 — CID 79149427

IUPAC4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid
SMILESN#CCC1(CSc2csc(C(=O)O)c2)CC1
InChIInChI=1S/C11H11NO2S2/c12-4-3-11(1-2-11)7-16-8-5-9(10(13)14)15-6-8/h5-6H,1-3,7H2,(H,13,14)
InChIKeyFBWMNYUCEXQXCF-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.23
Rot. Bonds5

About 4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid

4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79149427) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79149427
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid
SMILESN#CCC1(CSc2csc(C(=O)O)c2)CC1
InChIInChI=1S/C11H11NO2S2/c12-4-3-11(1-2-11)7-16-8-5-9(10(13)14)15-6-8/h5-6H,1-3,7H2,(H,13,14)
InChIKeyFBWMNYUCEXQXCF-UHFFFAOYSA-N
XLogP3.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid (CID 79149427) is 4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid is N#CCC1(CSc2csc(C(=O)O)c2)CC1.
What is the InChIKey of 4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is FBWMNYUCEXQXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c12-4-3-11(1-2-11)7-16-8-5-9(10(13)14)15-6-8/h5-6H,1-3,7H2,(H,13,14).
What are the key properties of 4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid?
4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 253.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79149427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).