3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide

C9H9FN2O2S2 — CID 175304375

IUPAC3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide
SMILESCCc1c(N=C=S)ccc(S(N)(=O)=O)c1F
InChIInChI=1S/C9H9FN2O2S2/c1-2-6-7(12-5-15)3-4-8(9(6)10)16(11,13)14/h3-4H,2H2,1H3,(H2,11,13,14)
InChIKeyWKMYLHVFVXNTJV-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.77
Rot. Bonds3

About 3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide

3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide (PubChem CID 175304375) has the molecular formula C9H9FN2O2S2 and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide.

Molecular Properties

Compound Name3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide
PubChem CID175304375
Molecular FormulaC9H9FN2O2S2
Molecular Weight260.31 g/mol
Exact Mass260.01
IUPAC Name3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide
SMILESCCc1c(N=C=S)ccc(S(N)(=O)=O)c1F
InChIInChI=1S/C9H9FN2O2S2/c1-2-6-7(12-5-15)3-4-8(9(6)10)16(11,13)14/h3-4H,2H2,1H3,(H2,11,13,14)
InChIKeyWKMYLHVFVXNTJV-UHFFFAOYSA-N
XLogP1.77
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide?
The IUPAC name of 3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide (CID 175304375) is 3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide.
What is the SMILES notation for 3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide?
The canonical SMILES for 3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide is CCc1c(N=C=S)ccc(S(N)(=O)=O)c1F.
What is the InChIKey of 3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide?
The InChIKey is WKMYLHVFVXNTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2S2/c1-2-6-7(12-5-15)3-4-8(9(6)10)16(11,13)14/h3-4H,2H2,1H3,(H2,11,13,14).
What are the key properties of 3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide?
3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide has a molecular weight of 260.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-fluoro-4-isothiocyanatobenzenesulfonamide is sourced from PubChem (CID 175304375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).