3-(3-methylnonan-3-yl)-1,2,4-thiadiazole

C12H22N2S — CID 166645014

IUPAC3-(3-methylnonan-3-yl)-1,2,4-thiadiazole
SMILESCCCCCCC(C)(CC)c1ncsn1
InChIInChI=1S/C12H22N2S/c1-4-6-7-8-9-12(3,5-2)11-13-10-15-14-11/h10H,4-9H2,1-3H3
InChIKeyYDRTUEFSNPZZII-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.18
Rot. Bonds7

About 3-(3-methylnonan-3-yl)-1,2,4-thiadiazole

3-(3-methylnonan-3-yl)-1,2,4-thiadiazole (PubChem CID 166645014) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-(3-methylnonan-3-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(3-methylnonan-3-yl)-1,2,4-thiadiazole
PubChem CID166645014
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-(3-methylnonan-3-yl)-1,2,4-thiadiazole
SMILESCCCCCCC(C)(CC)c1ncsn1
InChIInChI=1S/C12H22N2S/c1-4-6-7-8-9-12(3,5-2)11-13-10-15-14-11/h10H,4-9H2,1-3H3
InChIKeyYDRTUEFSNPZZII-UHFFFAOYSA-N
XLogP4.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-4-(3-methyldecan-3-yl)-1,2-thiazole
CID 155109996
3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole
CID 155109993
3-ethynyl-4-(3-methylnonan-3-yl)-1,2-thiazole
CID 129132646
2-(3-methylnonan-3-yl)pyrazine
CID 139342316
5-fluoro-2-(6-methyldodecan-6-yl)pyrimidine
CID 130435856
3-ethenyl-5-(3-methylnonan-3-yl)-1,2-thiazole
CID 126514041
2-(1,2,4-thiadiazol-3-yl)propan-2-amine;hydrobromide
CID 122507844
2-bromo-3-(3-methyloctan-3-yl)pyrazine
CID 146376762
2-chloro-5-(3-methylnonan-3-yl)thiophene
CID 139460547
4-(7-methyltridecan-7-yl)pyrimidine
CID 126624853
5-(4-methyldecan-4-yl)-1,3-thiazole
CID 167193600
5-(3-methylpentadecan-3-yl)-1,3-oxazole
CID 170549618

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylnonan-3-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-(3-methylnonan-3-yl)-1,2,4-thiadiazole (CID 166645014) is 3-(3-methylnonan-3-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-(3-methylnonan-3-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-(3-methylnonan-3-yl)-1,2,4-thiadiazole is CCCCCCC(C)(CC)c1ncsn1.
What is the InChIKey of 3-(3-methylnonan-3-yl)-1,2,4-thiadiazole?
The InChIKey is YDRTUEFSNPZZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-4-6-7-8-9-12(3,5-2)11-13-10-15-14-11/h10H,4-9H2,1-3H3.
What are the key properties of 3-(3-methylnonan-3-yl)-1,2,4-thiadiazole?
3-(3-methylnonan-3-yl)-1,2,4-thiadiazole has a molecular weight of 226.39 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylnonan-3-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 166645014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).