2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole

C15H21ClN2S — CID 79986630

IUPAC2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole
SMILESClCCc1nnc(CC23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C15H21ClN2S/c16-2-1-13-17-18-14(19-13)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1-9H2
InChIKeyALQCIURYOOZEBP-UHFFFAOYSA-N
MW296.87 g/mol
LogP4.08
Rot. Bonds4

About 2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole

2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole (PubChem CID 79986630) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole
PubChem CID79986630
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole
SMILESClCCc1nnc(CC23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C15H21ClN2S/c16-2-1-13-17-18-14(19-13)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1-9H2
InChIKeyALQCIURYOOZEBP-UHFFFAOYSA-N
XLogP4.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole (CID 79986630) is 2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole is ClCCc1nnc(CC23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of 2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The InChIKey is ALQCIURYOOZEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c16-2-1-13-17-18-14(19-13)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1-9H2.
What are the key properties of 2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole has a molecular weight of 296.87 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 79986630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).