3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal

C6H8N2O2S — CID 4090699

IUPAC3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal
SMILESCc1nnc(SCCC=O)o1
InChIInChI=1S/C6H8N2O2S/c1-5-7-8-6(10-5)11-4-2-3-9/h3H,2,4H2,1H3
InChIKeyVIILFJQJCRPUGP-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.06
Rot. Bonds4

About 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal

3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal (PubChem CID 4090699) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal
PubChem CID4090699
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal
SMILESCc1nnc(SCCC=O)o1
InChIInChI=1S/C6H8N2O2S/c1-5-7-8-6(10-5)11-4-2-3-9/h3H,2,4H2,1H3
InChIKeyVIILFJQJCRPUGP-UHFFFAOYSA-N
XLogP1.06
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal?
The IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal (CID 4090699) is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal.
What is the SMILES notation for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal?
The canonical SMILES for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal is Cc1nnc(SCCC=O)o1.
What is the InChIKey of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal?
The InChIKey is VIILFJQJCRPUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-5-7-8-6(10-5)11-4-2-3-9/h3H,2,4H2,1H3.
What are the key properties of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal?
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal has a molecular weight of 172.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanal is sourced from PubChem (CID 4090699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).