4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde

C10H13NOS2 — CID 115036349

IUPAC4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(C2(C)CCSC2)sc1C=O
InChIInChI=1S/C10H13NOS2/c1-7-8(5-12)14-9(11-7)10(2)3-4-13-6-10/h5H,3-4,6H2,1-2H3
InChIKeyNVLAGDZITOMLEZ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.66
Rot. Bonds2

About 4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde

4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 115036349) has the molecular formula C10H13NOS2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID115036349
Molecular FormulaC10H13NOS2
Molecular Weight227.35 g/mol
Exact Mass227.04
IUPAC Name4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(C2(C)CCSC2)sc1C=O
InChIInChI=1S/C10H13NOS2/c1-7-8(5-12)14-9(11-7)10(2)3-4-13-6-10/h5H,3-4,6H2,1-2H3
InChIKeyNVLAGDZITOMLEZ-UHFFFAOYSA-N
XLogP2.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.66
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 4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde (CID 115036349) is 4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde is Cc1nc(C2(C)CCSC2)sc1C=O.
What is the InChIKey of 4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is NVLAGDZITOMLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS2/c1-7-8(5-12)14-9(11-7)10(2)3-4-13-6-10/h5H,3-4,6H2,1-2H3.
What are the key properties of 4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde?
4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 227.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 115036349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).