(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide

C11H13BrFNOS — CID 167530717

IUPAC(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=Cc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNOS/c1-11(2,3)16(15)14-7-8-6-9(12)4-5-10(8)13/h4-7H,1-3H3/t16-/m0/s1
InChIKeyHYBODUMJZBZPQW-INIZCTEOSA-N
MW306.20 g/mol
LogP3.47
Rot. Bonds2

About (S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide

(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 167530717) has the molecular formula C11H13BrFNOS and a molecular weight of 306.20 g/mol. Its IUPAC name is (S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID167530717
Molecular FormulaC11H13BrFNOS
Molecular Weight306.20 g/mol
Exact Mass304.99
IUPAC Name(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=Cc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNOS/c1-11(2,3)16(15)14-7-8-6-9(12)4-5-10(8)13/h4-7H,1-3H3/t16-/m0/s1
InChIKeyHYBODUMJZBZPQW-INIZCTEOSA-N
XLogP3.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-[(5-bromo-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530715
N-[(5-bromo-2-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337597
(S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530732
N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 102282577
(S)-N-[(4-chloro-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 70993658
(R)-N-[(4-bromo-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 172861335
(R)-N-[(5-bromo-3-chloro-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 160752520
(NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 134586070
(NE,R)-N-[(2-bromo-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 168987790
(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71725992
(S)-N-[(2-fluoro-4-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530933
(R)-N-[(2-bromo-4-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide;sulfane
CID 160531768

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 167530717) is (S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N=Cc1cc(Br)ccc1F.
What is the InChIKey of (S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is HYBODUMJZBZPQW-INIZCTEOSA-N. The full InChI is InChI=1S/C11H13BrFNOS/c1-11(2,3)16(15)14-7-8-6-9(12)4-5-10(8)13/h4-7H,1-3H3/t16-/m0/s1.
What are the key properties of (S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide?
(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 306.20 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167530717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).