ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole

C12H22N2S — CID 166557807

IUPACethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole
SMILESCC.CC1CCCC(c2nncs2)CC1
InChIInChI=1S/C10H16N2S.C2H6/c1-8-3-2-4-9(6-5-8)10-12-11-7-13-10;1-2/h7-9H,2-6H2,1H3;1-2H3
InChIKeyNRRKKYXXFAWHIX-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.25
Rot. Bonds1

About ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole

ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole (PubChem CID 166557807) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Nameethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole
PubChem CID166557807
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Nameethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole
SMILESCC.CC1CCCC(c2nncs2)CC1
InChIInChI=1S/C10H16N2S.C2H6/c1-8-3-2-4-9(6-5-8)10-12-11-7-13-10;1-2/h7-9H,2-6H2,1H3;1-2H3
InChIKeyNRRKKYXXFAWHIX-UHFFFAOYSA-N
XLogP4.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole?
The IUPAC name of ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole (CID 166557807) is ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole.
What is the SMILES notation for ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole?
The canonical SMILES for ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole is CC.CC1CCCC(c2nncs2)CC1.
What is the InChIKey of ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole?
The InChIKey is NRRKKYXXFAWHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S.C2H6/c1-8-3-2-4-9(6-5-8)10-12-11-7-13-10;1-2/h7-9H,2-6H2,1H3;1-2H3.
What are the key properties of ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole?
ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole has a molecular weight of 226.39 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methylcycloheptyl)-1,3,4-thiadiazole is sourced from PubChem (CID 166557807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).