2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde

C10H13NO2S — CID 115027475

IUPAC2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde
SMILESCC1(c2nc(C=O)co2)CCSCC1
InChIInChI=1S/C10H13NO2S/c1-10(2-4-14-5-3-10)9-11-8(6-12)7-13-9/h6-7H,2-5H2,1H3
InChIKeyHHNCPDKYOFAGGQ-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.27
Rot. Bonds2

About 2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde

2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde (PubChem CID 115027475) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde
PubChem CID115027475
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde
SMILESCC1(c2nc(C=O)co2)CCSCC1
InChIInChI=1S/C10H13NO2S/c1-10(2-4-14-5-3-10)9-11-8(6-12)7-13-9/h6-7H,2-5H2,1H3
InChIKeyHHNCPDKYOFAGGQ-UHFFFAOYSA-N
XLogP2.27
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde (CID 115027475) is 2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde is CC1(c2nc(C=O)co2)CCSCC1.
What is the InChIKey of 2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is HHNCPDKYOFAGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-10(2-4-14-5-3-10)9-11-8(6-12)7-13-9/h6-7H,2-5H2,1H3.
What are the key properties of 2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde?
2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 211.29 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylthian-4-yl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 115027475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).