2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole

C20H40N2S5 — CID 87836008

IUPAC2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole
SMILESCCCCCCC(C)(C)SSC1=NCN(SSC(C)(C)CCCCCC)S1
InChIInChI=1S/C20H40N2S5/c1-7-9-11-13-15-19(3,4)25-24-18-21-17-22(23-18)27-26-20(5,6)16-14-12-10-8-2/h7-17H2,1-6H3
InChIKeyZDOJFXNZJMHICO-UHFFFAOYSA-N
MW468.89 g/mol
LogP9.44
Rot. Bonds15

About 2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole

2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole (PubChem CID 87836008) has the molecular formula C20H40N2S5 and a molecular weight of 468.89 g/mol. Its IUPAC name is 2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole
PubChem CID87836008
Molecular FormulaC20H40N2S5
Molecular Weight468.89 g/mol
Exact Mass468.18
IUPAC Name2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole
SMILESCCCCCCC(C)(C)SSC1=NCN(SSC(C)(C)CCCCCC)S1
InChIInChI=1S/C20H40N2S5/c1-7-9-11-13-15-19(3,4)25-24-18-21-17-22(23-18)27-26-20(5,6)16-14-12-10-8-2/h7-17H2,1-6H3
InChIKeyZDOJFXNZJMHICO-UHFFFAOYSA-N
XLogP9.44
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.89
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole
CID 22145197
2-methyl-2-methylsulfanyltetradecane
CID 91802493
1-(7-methyltetradecan-7-yl)-4,5-dihydroimidazol-2-amine
CID 170311743
1-(7-methyltetradecan-7-yl)-1,3-diazetidine
CID 139436879
1-(7-methyltridecan-7-yl)pyrrolidine
CID 131990775
1-(6-methyldodecan-6-yl)azetidin-3-amine
CID 130337700
4-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 167267822
9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
CID 154104179
6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
CID 154151409
1-(3-methylnonadecan-3-yl)-2,5-dihydrotetrazole
CID 138558370
10-tert-butylnonadecan-10-amine
CID 20837586
2-(butan-2-yldisulfanyl)-2-methylheptane
CID 118070753

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole?
The IUPAC name of 2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole (CID 87836008) is 2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole.
What is the SMILES notation for 2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole?
The canonical SMILES for 2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole is CCCCCCC(C)(C)SSC1=NCN(SSC(C)(C)CCCCCC)S1.
What is the InChIKey of 2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole?
The InChIKey is ZDOJFXNZJMHICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2S5/c1-7-9-11-13-15-19(3,4)25-24-18-21-17-22(23-18)27-26-20(5,6)16-14-12-10-8-2/h7-17H2,1-6H3.
What are the key properties of 2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole?
2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole has a molecular weight of 468.89 g/mol, XLogP of 9.44, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole is sourced from PubChem (CID 87836008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).