2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole

C7H10N2S3 — CID 139525453

IUPAC2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole
SMILESCC(SS)C1(c2nncs2)CC1
InChIInChI=1S/C7H10N2S3/c1-5(12-10)7(2-3-7)6-9-8-4-11-6/h4-5,10H,2-3H2,1H3
InChIKeyLRESYIGGGPKMLG-UHFFFAOYSA-N
MW218.37 g/mol
LogP2.54
Rot. Bonds3

About 2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole

2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole (PubChem CID 139525453) has the molecular formula C7H10N2S3 and a molecular weight of 218.37 g/mol. Its IUPAC name is 2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole
PubChem CID139525453
Molecular FormulaC7H10N2S3
Molecular Weight218.37 g/mol
Exact Mass218.00
IUPAC Name2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole
SMILESCC(SS)C1(c2nncs2)CC1
InChIInChI=1S/C7H10N2S3/c1-5(12-10)7(2-3-7)6-9-8-4-11-6/h4-5,10H,2-3H2,1H3
InChIKeyLRESYIGGGPKMLG-UHFFFAOYSA-N
XLogP2.54
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-Dimethylpropyl)-1,3,4-thiadiazole
CID 58695826
2-(1-Methylcyclopropyl)-1,3,4-thiadiazole
CID 69090564
2-(1-Ethylcyclopropyl)-1,3,4-thiadiazole
CID 90687772
2-Pentan-3-yl-1,3,4-thiadiazole
CID 90705926
2-(2-Methylbutan-2-yl)-1,3,4-thiadiazole
CID 90878730
2-(1-Propan-2-ylcyclopropyl)-1,3,4-thiadiazole
CID 134598953
2-(1-Methylsulfanylcyclopropyl)-1,3,4-thiadiazole
CID 139525081
2,2,4-Trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol
CID 146504277
2-(3-Methylpentan-3-yl)-1,3,4-thiadiazole
CID 146578577
2-(2-Methylpentan-2-yl)-1,3,4-thiadiazole
CID 173172766

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole (CID 139525453) is 2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole is CC(SS)C1(c2nncs2)CC1.
What is the InChIKey of 2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole?
The InChIKey is LRESYIGGGPKMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S3/c1-5(12-10)7(2-3-7)6-9-8-4-11-6/h4-5,10H,2-3H2,1H3.
What are the key properties of 2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole?
2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole has a molecular weight of 218.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole is sourced from PubChem (CID 139525453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).