1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide

C13H14BrF2NO2S — CID 166499571

IUPAC1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C=C1c2ccc(Br)c(F)c2OC[C@@H]1F)S(N)=O
InChIInChI=1S/C13H14BrF2NO2S/c1-13(2,20(17)18)5-8-7-3-4-9(14)11(16)12(7)19-6-10(8)15/h3-5,10H,6,17H2,1-2H3/t10-,20?/m0/s1
InChIKeyRQZCHWULSSOLQL-SMNKDYLDSA-N
MW366.23 g/mol
LogP3.10
Rot. Bonds2

About 1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide

1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide (PubChem CID 166499571) has the molecular formula C13H14BrF2NO2S and a molecular weight of 366.23 g/mol. Its IUPAC name is 1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide
PubChem CID166499571
Molecular FormulaC13H14BrF2NO2S
Molecular Weight366.23 g/mol
Exact Mass364.99
IUPAC Name1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C=C1c2ccc(Br)c(F)c2OC[C@@H]1F)S(N)=O
InChIInChI=1S/C13H14BrF2NO2S/c1-13(2,20(17)18)5-8-7-3-4-9(14)11(16)12(7)19-6-10(8)15/h3-5,10H,6,17H2,1-2H3/t10-,20?/m0/s1
InChIKeyRQZCHWULSSOLQL-SMNKDYLDSA-N
XLogP3.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of 1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide (CID 166499571) is 1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for 1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for 1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide is CC(C)(C=C1c2ccc(Br)c(F)c2OC[C@@H]1F)S(N)=O.
What is the InChIKey of 1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is RQZCHWULSSOLQL-SMNKDYLDSA-N. The full InChI is InChI=1S/C13H14BrF2NO2S/c1-13(2,20(17)18)5-8-7-3-4-9(14)11(16)12(7)19-6-10(8)15/h3-5,10H,6,17H2,1-2H3/t10-,20?/m0/s1.
What are the key properties of 1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide?
1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 366.23 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-7-bromo-3,8-difluoro-2,3-dihydrochromen-4-ylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166499571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).