2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C14H23F3N2O2S2 — CID 158178293

IUPAC2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C14H23F3N2O2S2/c1-13(2,3)23(20,21)10-8-6-4-5-7-9-11-18-19-12(22-11)14(15,16)17/h4-10H2,1-3H3
InChIKeyCTZCKKSCFHFFTE-UHFFFAOYSA-N
MW372.48 g/mol
LogP4.26
Rot. Bonds8

About 2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 158178293) has the molecular formula C14H23F3N2O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID158178293
Molecular FormulaC14H23F3N2O2S2
Molecular Weight372.48 g/mol
Exact Mass372.12
IUPAC Name2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C14H23F3N2O2S2/c1-13(2,3)23(20,21)10-8-6-4-5-7-9-11-18-19-12(22-11)14(15,16)17/h4-10H2,1-3H3
InChIKeyCTZCKKSCFHFFTE-UHFFFAOYSA-N
XLogP4.26
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104633078
4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene
CID 159594806
2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine
CID 104633036
5-tert-butylsulfonylpentan-1-ol
CID 14965524
4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene
CID 159702488
N-(2-methoxyethyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104633095
N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 3151634
3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 104633011
N,N-dimethyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanesulfonamide
CID 106339251
3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 104633013
1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
CID 159161335
4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
CID 59546163

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 158178293) is 2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole is CC(C)(C)S(=O)(=O)CCCCCCCc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is CTZCKKSCFHFFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O2S2/c1-13(2,3)23(20,21)10-8-6-4-5-7-9-11-18-19-12(22-11)14(15,16)17/h4-10H2,1-3H3.
What are the key properties of 2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 372.48 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 158178293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).