5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine

C9H7ClF3N3S2 — CID 116615617

IUPAC5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)SCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H7ClF3N3S2/c10-5-1-2-6-8(16-18-15-6)7(5)14-3-4-17-9(11,12)13/h1-2,14H,3-4H2
InChIKeyOZJCLDBVVIHYOI-UHFFFAOYSA-N
MW313.76 g/mol
LogP4.01
Rot. Bonds4

About 5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine

5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 116615617) has the molecular formula C9H7ClF3N3S2 and a molecular weight of 313.76 g/mol. Its IUPAC name is 5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID116615617
Molecular FormulaC9H7ClF3N3S2
Molecular Weight313.76 g/mol
Exact Mass312.97
IUPAC Name5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)SCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H7ClF3N3S2/c10-5-1-2-6-8(16-18-15-6)7(5)14-3-4-17-9(11,12)13/h1-2,14H,3-4H2
InChIKeyOZJCLDBVVIHYOI-UHFFFAOYSA-N
XLogP4.01
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine (CID 116615617) is 5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine is FC(F)(F)SCCNc1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is OZJCLDBVVIHYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N3S2/c10-5-1-2-6-8(16-18-15-6)7(5)14-3-4-17-9(11,12)13/h1-2,14H,3-4H2.
What are the key properties of 5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 313.76 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 116615617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).