[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate

C12H13F3N2O3S3 — CID 6371364

IUPAC[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate
SMILESN/C(=N/OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1CSCCS1
InChIInChI=1S/C12H13F3N2O3S3/c13-12(14,15)8-1-3-9(4-2-8)23(18,19)20-17-11(16)10-7-21-5-6-22-10/h1-4,10H,5-7H2,(H2,16,17)
InChIKeyJUZNYKUVVBXULG-UHFFFAOYSA-N
MW386.44 g/mol
LogP2.53
Rot. Bonds4

About [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate

[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 6371364) has the molecular formula C12H13F3N2O3S3 and a molecular weight of 386.44 g/mol. Its IUPAC name is [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate
PubChem CID6371364
Molecular FormulaC12H13F3N2O3S3
Molecular Weight386.44 g/mol
Exact Mass386.00
IUPAC Name[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate
SMILESN/C(=N/OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1CSCCS1
InChIInChI=1S/C12H13F3N2O3S3/c13-12(14,15)8-1-3-9(4-2-8)23(18,19)20-17-11(16)10-7-21-5-6-22-10/h1-4,10H,5-7H2,(H2,16,17)
InChIKeyJUZNYKUVVBXULG-UHFFFAOYSA-N
XLogP2.53
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate (CID 6371364) is [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate is N/C(=N/OS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1CSCCS1.
What is the InChIKey of [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is JUZNYKUVVBXULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S3/c13-12(14,15)8-1-3-9(4-2-8)23(18,19)20-17-11(16)10-7-21-5-6-22-10/h1-4,10H,5-7H2,(H2,16,17).
What are the key properties of [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate?
[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 386.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 6371364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).