(5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate

C10H16N2O2S — CID 75441879

IUPAC(5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate
SMILESCCCCCC(=O)OCc1nnc(C)s1
InChIInChI=1S/C10H16N2O2S/c1-3-4-5-6-10(13)14-7-9-12-11-8(2)15-9/h3-7H2,1-2H3
InChIKeyRCZNNJDMDFSKIN-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.47
Rot. Bonds6

About (5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate

(5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate (PubChem CID 75441879) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is (5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate.

Molecular Properties

Compound Name(5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate
PubChem CID75441879
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name(5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate
SMILESCCCCCC(=O)OCc1nnc(C)s1
InChIInChI=1S/C10H16N2O2S/c1-3-4-5-6-10(13)14-7-9-12-11-8(2)15-9/h3-7H2,1-2H3
InChIKeyRCZNNJDMDFSKIN-UHFFFAOYSA-N
XLogP2.47
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate?
The IUPAC name of (5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate (CID 75441879) is (5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate.
What is the SMILES notation for (5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate?
The canonical SMILES for (5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate is CCCCCC(=O)OCc1nnc(C)s1.
What is the InChIKey of (5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate?
The InChIKey is RCZNNJDMDFSKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-3-4-5-6-10(13)14-7-9-12-11-8(2)15-9/h3-7H2,1-2H3.
What are the key properties of (5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate?
(5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate has a molecular weight of 228.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate is sourced from PubChem (CID 75441879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).