2-butyl-1,3,4-thiadiazole;ethyl formate

C9H16N2O2S — CID 174604256

IUPAC2-butyl-1,3,4-thiadiazole;ethyl formate
SMILESCCCCc1nncs1.CCOC=O
InChIInChI=1S/C6H10N2S.C3H6O2/c1-2-3-4-6-8-7-5-9-6;1-2-5-3-4/h5H,2-4H2,1H3;3H,2H2,1H3
InChIKeyPLNNFHXQRKDALI-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.06
Rot. Bonds5

About 2-butyl-1,3,4-thiadiazole;ethyl formate

2-butyl-1,3,4-thiadiazole;ethyl formate (PubChem CID 174604256) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-butyl-1,3,4-thiadiazole;ethyl formate.

Molecular Properties

Compound Name2-butyl-1,3,4-thiadiazole;ethyl formate
PubChem CID174604256
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name2-butyl-1,3,4-thiadiazole;ethyl formate
SMILESCCCCc1nncs1.CCOC=O
InChIInChI=1S/C6H10N2S.C3H6O2/c1-2-3-4-6-8-7-5-9-6;1-2-5-3-4/h5H,2-4H2,1H3;3H,2H2,1H3
InChIKeyPLNNFHXQRKDALI-UHFFFAOYSA-N
XLogP2.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;ethyl formate;hexane
CID 174516093
2-(butoxymethyl)-1,3,4-thiadiazole
CID 152617694
ethyl formate;heptane
CID 159019275
3-(1,3,4-thiadiazol-2-yl)propan-1-ol
CID 67246374
(4-butyl-1,3-thiazol-2-yl)methyl formate
CID 173173521
ethyl formate;5-methyl-1,3-thiazole
CID 174932839
2-(2-fluoroethyl)-1,3,4-thiadiazole
CID 66881991
2-(2-bromoethyl)-1,3,4-thiadiazole
CID 174744671
lithium;ethyl formate;hydroxide
CID 174914217
[1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate
CID 174926101
2-(2,2-diethoxyethyl)-1,3,4-thiadiazole
CID 20511280
N,N-dipropyl-2-(1,3,4-thiadiazol-2-yl)acetamide
CID 54181109

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3,4-thiadiazole;ethyl formate?
The IUPAC name of 2-butyl-1,3,4-thiadiazole;ethyl formate (CID 174604256) is 2-butyl-1,3,4-thiadiazole;ethyl formate.
What is the SMILES notation for 2-butyl-1,3,4-thiadiazole;ethyl formate?
The canonical SMILES for 2-butyl-1,3,4-thiadiazole;ethyl formate is CCCCc1nncs1.CCOC=O.
What is the InChIKey of 2-butyl-1,3,4-thiadiazole;ethyl formate?
The InChIKey is PLNNFHXQRKDALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S.C3H6O2/c1-2-3-4-6-8-7-5-9-6;1-2-5-3-4/h5H,2-4H2,1H3;3H,2H2,1H3.
What are the key properties of 2-butyl-1,3,4-thiadiazole;ethyl formate?
2-butyl-1,3,4-thiadiazole;ethyl formate has a molecular weight of 216.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3,4-thiadiazole;ethyl formate is sourced from PubChem (CID 174604256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).