(NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide

C13H15BrFNOS — CID 171839499

IUPAC(NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C1\CCc2cc(Br)cc(F)c21
InChIInChI=1S/C13H15BrFNOS/c1-13(2,3)18(17)16-11-5-4-8-6-9(14)7-10(15)12(8)11/h6-7H,4-5H2,1-3H3/b16-11+/t18-/m0/s1
InChIKeyVQPNNZNVCPLOCA-FYXHJSOBSA-N
MW332.24 g/mol
LogP3.79
Rot. Bonds1

About (NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide

(NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide (PubChem CID 171839499) has the molecular formula C13H15BrFNOS and a molecular weight of 332.24 g/mol. Its IUPAC name is (NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide
PubChem CID171839499
Molecular FormulaC13H15BrFNOS
Molecular Weight332.24 g/mol
Exact Mass331.00
IUPAC Name(NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C1\CCc2cc(Br)cc(F)c21
InChIInChI=1S/C13H15BrFNOS/c1-13(2,3)18(17)16-11-5-4-8-6-9(14)7-10(15)12(8)11/h6-7H,4-5H2,1-3H3/b16-11+/t18-/m0/s1
InChIKeyVQPNNZNVCPLOCA-FYXHJSOBSA-N
XLogP3.79
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide (CID 171839499) is (NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)/N=C1\CCc2cc(Br)cc(F)c21.
What is the InChIKey of (NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is VQPNNZNVCPLOCA-FYXHJSOBSA-N. The full InChI is InChI=1S/C13H15BrFNOS/c1-13(2,3)18(17)16-11-5-4-8-6-9(14)7-10(15)12(8)11/h6-7H,4-5H2,1-3H3/b16-11+/t18-/m0/s1.
What are the key properties of (NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide?
(NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 332.24 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171839499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).