(3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate

C9H8ClN3S3 — CID 133424885

IUPAC(3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate
SMILESN#Cc1c(Cl)nsc1SC(=S)N1CCCC1
InChIInChI=1S/C9H8ClN3S3/c10-7-6(5-11)8(16-12-7)15-9(14)13-3-1-2-4-13/h1-4H2
InChIKeyJSPUMEMDSLIMQY-UHFFFAOYSA-N
MW289.84 g/mol
LogP3.14
Rot. Bonds1

About (3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate

(3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate (PubChem CID 133424885) has the molecular formula C9H8ClN3S3 and a molecular weight of 289.84 g/mol. Its IUPAC name is (3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name(3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate
PubChem CID133424885
Molecular FormulaC9H8ClN3S3
Molecular Weight289.84 g/mol
Exact Mass288.96
IUPAC Name(3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate
SMILESN#Cc1c(Cl)nsc1SC(=S)N1CCCC1
InChIInChI=1S/C9H8ClN3S3/c10-7-6(5-11)8(16-12-7)15-9(14)13-3-1-2-4-13/h1-4H2
InChIKeyJSPUMEMDSLIMQY-UHFFFAOYSA-N
XLogP3.14
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.84
LogP ≤ 53.14
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 (3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate?
The IUPAC name of (3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate (CID 133424885) is (3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate.
What is the SMILES notation for (3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate?
The canonical SMILES for (3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate is N#Cc1c(Cl)nsc1SC(=S)N1CCCC1.
What is the InChIKey of (3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate?
The InChIKey is JSPUMEMDSLIMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S3/c10-7-6(5-11)8(16-12-7)15-9(14)13-3-1-2-4-13/h1-4H2.
What are the key properties of (3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate?
(3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate has a molecular weight of 289.84 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-cyano-1,2-thiazol-5-yl) pyrrolidine-1-carbodithioate is sourced from PubChem (CID 133424885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).