5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile

C9H13N3S2 — CID 71854450

IUPAC5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile
SMILESCCc1nsc(SCCCCC#N)n1
InChIInChI=1S/C9H13N3S2/c1-2-8-11-9(14-12-8)13-7-5-3-4-6-10/h2-5,7H2,1H3
InChIKeyHYABHVAOVLPFTE-UHFFFAOYSA-N
MW227.36 g/mol
LogP2.89
Rot. Bonds6

About 5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile

5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile (PubChem CID 71854450) has the molecular formula C9H13N3S2 and a molecular weight of 227.36 g/mol. Its IUPAC name is 5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile
PubChem CID71854450
Molecular FormulaC9H13N3S2
Molecular Weight227.36 g/mol
Exact Mass227.06
IUPAC Name5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile
SMILESCCc1nsc(SCCCCC#N)n1
InChIInChI=1S/C9H13N3S2/c1-2-8-11-9(14-12-8)13-7-5-3-4-6-10/h2-5,7H2,1H3
InChIKeyHYABHVAOVLPFTE-UHFFFAOYSA-N
XLogP2.89
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile?
The IUPAC name of 5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile (CID 71854450) is 5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile is CCc1nsc(SCCCCC#N)n1.
What is the InChIKey of 5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile?
The InChIKey is HYABHVAOVLPFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S2/c1-2-8-11-9(14-12-8)13-7-5-3-4-6-10/h2-5,7H2,1H3.
What are the key properties of 5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile?
5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile has a molecular weight of 227.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 71854450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).