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

C11H17ClN2S — CID 107185456

IUPAC2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole
SMILESCC1(C)CCCC1c1nnc(CCCl)s1
InChIInChI=1S/C11H17ClN2S/c1-11(2)6-3-4-8(11)10-14-13-9(15-10)5-7-12/h8H,3-7H2,1-2H3
InChIKeyNVAWFDPOSSPEDX-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.61
Rot. Bonds3

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

2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole (PubChem CID 107185456) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole
PubChem CID107185456
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC Name2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole
SMILESCC1(C)CCCC1c1nnc(CCCl)s1
InChIInChI=1S/C11H17ClN2S/c1-11(2)6-3-4-8(11)10-14-13-9(15-10)5-7-12/h8H,3-7H2,1-2H3
InChIKeyNVAWFDPOSSPEDX-UHFFFAOYSA-N
XLogP3.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Chloroethyl)-5-heptan-3-yl-1,3,4-thiadiazole
CID 65693352
2-(2-Chloroethyl)-5-cyclopentyl-1,3,4-thiadiazole
CID 65693399
2-(1-Chloroethyl)-5-(2-cyclopentylethyl)-1,3,4-thiadiazole
CID 65693564
2-(1-Chloroethyl)-5-(cyclopentylmethyl)-1,3,4-thiadiazole
CID 65693781
2-(Chloromethyl)-5-heptan-3-yl-1,3,4-thiadiazole
CID 65693956
2-(Chloromethyl)-5-(2-cyclopentylethyl)-1,3,4-thiadiazole
CID 65694167
2-(Chloromethyl)-5-(cyclopentylmethyl)-1,3,4-thiadiazole
CID 65694374
2-(2-Chloroethyl)-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole
CID 65694438
2-(Chloromethyl)-5-cyclopentyl-1,3,4-thiadiazole
CID 65694592
2-(1-Chloroethyl)-5-cyclopentyl-1,3,4-thiadiazole
CID 65694835
2-(3-Chloropropyl)-5-(2,3,3-trimethylbutyl)-1,3,4-thiadiazole
CID 65695017
2-(3-Chloropropyl)-5-cyclopentyl-1,3,4-thiadiazole
CID 65695028

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole (CID 107185456) is 2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole is CC1(C)CCCC1c1nnc(CCCl)s1.
What is the InChIKey of 2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole?
The InChIKey is NVAWFDPOSSPEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-11(2)6-3-4-8(11)10-14-13-9(15-10)5-7-12/h8H,3-7H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole?
2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole has a molecular weight of 244.79 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole is sourced from PubChem (CID 107185456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).