2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole

C13H21ClN2OS — CID 80619230

IUPAC2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole
SMILESCC1CCC(C(C)C)C(Oc2nnc(CCl)s2)C1
InChIInChI=1S/C13H21ClN2OS/c1-8(2)10-5-4-9(3)6-11(10)17-13-16-15-12(7-14)18-13/h8-11H,4-7H2,1-3H3
InChIKeyNERJLLLXBUDBBR-UHFFFAOYSA-N
MW288.84 g/mol
LogP4.12
Rot. Bonds4

About 2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole

2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole (PubChem CID 80619230) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole
PubChem CID80619230
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole
SMILESCC1CCC(C(C)C)C(Oc2nnc(CCl)s2)C1
InChIInChI=1S/C13H21ClN2OS/c1-8(2)10-5-4-9(3)6-11(10)17-13-16-15-12(7-14)18-13/h8-11H,4-7H2,1-3H3
InChIKeyNERJLLLXBUDBBR-UHFFFAOYSA-N
XLogP4.12
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623959
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
CID 178071017
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
3-(chloromethyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxypyridine
CID 63446048
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinite
CID 101185774
4-chloro-2-ethyl-6-(5-methyl-2-propan-2-ylcyclohexyl)oxypyrimidine
CID 80944444
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-chlorobutanoate
CID 46222504
4-chloro-6-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-propylpyrimidine
CID 80939756
fluoro-dimethyl-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]silane
CID 10988606

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole (CID 80619230) is 2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole is CC1CCC(C(C)C)C(Oc2nnc(CCl)s2)C1.
What is the InChIKey of 2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole?
The InChIKey is NERJLLLXBUDBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2OS/c1-8(2)10-5-4-9(3)6-11(10)17-13-16-15-12(7-14)18-13/h8-11H,4-7H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole?
2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole has a molecular weight of 288.84 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole is sourced from PubChem (CID 80619230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).