2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole

C13H22N2S — CID 130179566

IUPAC2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole
SMILESCc1nnc(C2(C)CCCCCCCC2)s1
InChIInChI=1S/C13H22N2S/c1-11-14-15-12(16-11)13(2)9-7-5-3-4-6-8-10-13/h3-10H2,1-2H3
InChIKeyNZGXAQUZTFMBDY-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.24
Rot. Bonds1

About 2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole

2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole (PubChem CID 130179566) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole
PubChem CID130179566
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole
SMILESCc1nnc(C2(C)CCCCCCCC2)s1
InChIInChI=1S/C13H22N2S/c1-11-14-15-12(16-11)13(2)9-7-5-3-4-6-8-10-13/h3-10H2,1-2H3
InChIKeyNZGXAQUZTFMBDY-UHFFFAOYSA-N
XLogP4.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole
CID 170120734
2-(Difluoromethyl)-5-(4-methyldecan-4-yl)-1,3,4-thiadiazole
CID 170121692
2-Methyl-5-(3-methylpentan-3-yl)-1,3,4-thiadiazole
CID 21365760
2-Ethyl-5-(4-ethylcyclohexyl)-1,3,4-thiadiazole
CID 70849933
2-Tert-butyl-5-(4-ethylcyclohexyl)-1,3,4-thiadiazole
CID 70849963
2-(4-Tert-butylcyclohexyl)-5-methyl-1,3,4-thiadiazole
CID 89949184
2-(5-Methylnonan-5-yl)-5-(2-methylpropyl)-1,3,4-thiadiazole
CID 91153040
2,5-Bis(2-methylheptan-2-yl)-1,3,4-thiadiazole
CID 117830751
2,5-Bis(2-methyloctan-2-yl)-1,3,4-thiadiazole
CID 117830753
2-Methyl-5-(5-methyltridecan-5-yl)-1,3,4-thiadiazole
CID 117982361
2-(3,3-Dimethylbutyl)-5-methyl-1,3,4-thiadiazole
CID 122497327
CID 123645756
CID 123645756

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole (CID 130179566) is 2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole is Cc1nnc(C2(C)CCCCCCCC2)s1.
What is the InChIKey of 2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole?
The InChIKey is NZGXAQUZTFMBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-11-14-15-12(16-11)13(2)9-7-5-3-4-6-8-10-13/h3-10H2,1-2H3.
What are the key properties of 2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole?
2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole has a molecular weight of 238.40 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-methylcyclononyl)-1,3,4-thiadiazole is sourced from PubChem (CID 130179566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).