(5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate

C9H13N3OS2 — CID 78765791

IUPAC(5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate
SMILESCc1nnc(CSC(=S)N2CCCC2)o1
InChIInChI=1S/C9H13N3OS2/c1-7-10-11-8(13-7)6-15-9(14)12-4-2-3-5-12/h2-6H2,1H3
InChIKeyJNNPORRWYGRXHN-UHFFFAOYSA-N
MW243.36 g/mol
LogP1.99
Rot. Bonds2

About (5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate

(5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate (PubChem CID 78765791) has the molecular formula C9H13N3OS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is (5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate
PubChem CID78765791
Molecular FormulaC9H13N3OS2
Molecular Weight243.36 g/mol
Exact Mass243.05
IUPAC Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate
SMILESCc1nnc(CSC(=S)N2CCCC2)o1
InChIInChI=1S/C9H13N3OS2/c1-7-10-11-8(13-7)6-15-9(14)12-4-2-3-5-12/h2-6H2,1H3
InChIKeyJNNPORRWYGRXHN-UHFFFAOYSA-N
XLogP1.99
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate?
The IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate (CID 78765791) is (5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for (5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate?
The canonical SMILES for (5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate is Cc1nnc(CSC(=S)N2CCCC2)o1.
What is the InChIKey of (5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate?
The InChIKey is JNNPORRWYGRXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS2/c1-7-10-11-8(13-7)6-15-9(14)12-4-2-3-5-12/h2-6H2,1H3.
What are the key properties of (5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate?
(5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate has a molecular weight of 243.36 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,4-oxadiazol-2-yl)methyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 78765791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).