2-chloro-5-cycloheptyl-1,3,4-thiadiazole

C9H13ClN2S — CID 63386353

IUPAC2-chloro-5-cycloheptyl-1,3,4-thiadiazole
SMILESClc1nnc(C2CCCCCC2)s1
InChIInChI=1S/C9H13ClN2S/c10-9-12-11-8(13-9)7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyHRTHNFBYDMCLMA-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.63
Rot. Bonds1

About 2-chloro-5-cycloheptyl-1,3,4-thiadiazole

2-chloro-5-cycloheptyl-1,3,4-thiadiazole (PubChem CID 63386353) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 2-chloro-5-cycloheptyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-cycloheptyl-1,3,4-thiadiazole
PubChem CID63386353
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name2-chloro-5-cycloheptyl-1,3,4-thiadiazole
SMILESClc1nnc(C2CCCCCC2)s1
InChIInChI=1S/C9H13ClN2S/c10-9-12-11-8(13-9)7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyHRTHNFBYDMCLMA-UHFFFAOYSA-N
XLogP3.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cycloheptyl-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-cycloheptyl-1,3,4-thiadiazole (CID 63386353) is 2-chloro-5-cycloheptyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-cycloheptyl-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-cycloheptyl-1,3,4-thiadiazole is Clc1nnc(C2CCCCCC2)s1.
What is the InChIKey of 2-chloro-5-cycloheptyl-1,3,4-thiadiazole?
The InChIKey is HRTHNFBYDMCLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c10-9-12-11-8(13-9)7-5-3-1-2-4-6-7/h7H,1-6H2.
What are the key properties of 2-chloro-5-cycloheptyl-1,3,4-thiadiazole?
2-chloro-5-cycloheptyl-1,3,4-thiadiazole has a molecular weight of 216.74 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cycloheptyl-1,3,4-thiadiazole is sourced from PubChem (CID 63386353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).