butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C20H32N2O2S3 — CID 159156031

IUPACbutan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(C)(C)C(=O)O.CCC(C)c1ccccc1.CCSc1n[nH]c(=S)s1
InChIInChI=1S/C10H14.C6H12O2.C4H6N2S3/c1-3-9(2)10-7-5-4-6-8-10;1-4-6(2,3)5(7)8;1-2-8-4-6-5-3(7)9-4/h4-9H,3H2,1-2H3;4H2,1-3H3,(H,7,8);2H2,1H3,(H,5,7)
InChIKeyKJXBRGALORXJNC-UHFFFAOYSA-N
MW428.69 g/mol
LogP7.02
Rot. Bonds6

About butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione

butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 159156031) has the molecular formula C20H32N2O2S3 and a molecular weight of 428.69 g/mol. Its IUPAC name is butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Namebutan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID159156031
Molecular FormulaC20H32N2O2S3
Molecular Weight428.69 g/mol
Exact Mass428.16
IUPAC Namebutan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(C)(C)C(=O)O.CCC(C)c1ccccc1.CCSc1n[nH]c(=S)s1
InChIInChI=1S/C10H14.C6H12O2.C4H6N2S3/c1-3-9(2)10-7-5-4-6-8-10;1-4-6(2,3)5(7)8;1-2-8-4-6-5-3(7)9-4/h4-9H,3H2,1-2H3;4H2,1-3H3,(H,7,8);2H2,1H3,(H,5,7)
InChIKeyKJXBRGALORXJNC-UHFFFAOYSA-N
XLogP7.02
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione 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

1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 14251310
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione)
CID 158361381
4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)
CID 158672015
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
CID 169424823
N-[(1S)-1-cyano-2,2-dimethylpropyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 97039081
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride
CID 169426198
2-ethyl-2-hydroxy-3-phenylbutanoic acid
CID 79303573
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
2,2-dimethyl-3-(2-phenylpropylamino)propanoic acid
CID 104591356
2,2-dimethyl-4-(3-phenylbutylamino)butanoic acid
CID 122084441

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 159156031) is butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCC(C)(C)C(=O)O.CCC(C)c1ccccc1.CCSc1n[nH]c(=S)s1.
What is the InChIKey of butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is KJXBRGALORXJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C6H12O2.C4H6N2S3/c1-3-9(2)10-7-5-4-6-8-10;1-4-6(2,3)5(7)8;1-2-8-4-6-5-3(7)9-4/h4-9H,3H2,1-2H3;4H2,1-3H3,(H,7,8);2H2,1H3,(H,5,7).
What are the key properties of butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 428.69 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 159156031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).