(2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid

C13H12N6OS — CID 141188437

IUPAC(2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid
SMILESN#Cc1cccc(-n2nnc([C@H]3CCCN3C(=O)S)n2)c1
InChIInChI=1S/C13H12N6OS/c14-8-9-3-1-4-10(7-9)19-16-12(15-17-19)11-5-2-6-18(11)13(20)21/h1,3-4,7,11H,2,5-6H2,(H,20,21)/t11-/m1/s1
InChIKeyGRUGVQLKRGFASD-LLVKDONJSA-N
MW300.35 g/mol
LogP1.72
Rot. Bonds2

About (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid

(2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid (PubChem CID 141188437) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid.

Molecular Properties

Compound Name(2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid
PubChem CID141188437
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name(2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid
SMILESN#Cc1cccc(-n2nnc([C@H]3CCCN3C(=O)S)n2)c1
InChIInChI=1S/C13H12N6OS/c14-8-9-3-1-4-10(7-9)19-16-12(15-17-19)11-5-2-6-18(11)13(20)21/h1,3-4,7,11H,2,5-6H2,(H,20,21)/t11-/m1/s1
InChIKeyGRUGVQLKRGFASD-LLVKDONJSA-N
XLogP1.72
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid?
The IUPAC name of (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid (CID 141188437) is (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid.
What is the SMILES notation for (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid?
The canonical SMILES for (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid is N#Cc1cccc(-n2nnc([C@H]3CCCN3C(=O)S)n2)c1.
What is the InChIKey of (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid?
The InChIKey is GRUGVQLKRGFASD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12N6OS/c14-8-9-3-1-4-10(7-9)19-16-12(15-17-19)11-5-2-6-18(11)13(20)21/h1,3-4,7,11H,2,5-6H2,(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid?
(2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid has a molecular weight of 300.35 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid is sourced from PubChem (CID 141188437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).