[3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane

C12H15BrF2N2OS — CID 176573632

IUPAC[3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1ccc(N2CCC(F)(F)C2)c(Br)c1
InChIInChI=1S/C12H15BrF2N2OS/c1-2-19(16,18)9-3-4-11(10(13)7-9)17-6-5-12(14,15)8-17/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyAUWUUCOMKNEJAX-UHFFFAOYSA-N
MW353.23 g/mol
LogP3.72
Rot. Bonds3

About [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane

[3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane (PubChem CID 176573632) has the molecular formula C12H15BrF2N2OS and a molecular weight of 353.23 g/mol. Its IUPAC name is [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane
PubChem CID176573632
Molecular FormulaC12H15BrF2N2OS
Molecular Weight353.23 g/mol
Exact Mass352.01
IUPAC Name[3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1ccc(N2CCC(F)(F)C2)c(Br)c1
InChIInChI=1S/C12H15BrF2N2OS/c1-2-19(16,18)9-3-4-11(10(13)7-9)17-6-5-12(14,15)8-17/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyAUWUUCOMKNEJAX-UHFFFAOYSA-N
XLogP3.72
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane?
The IUPAC name of [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane (CID 176573632) is [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane.
What is the SMILES notation for [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane?
The canonical SMILES for [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane is [H]N=S(=O)(CC)c1ccc(N2CCC(F)(F)C2)c(Br)c1.
What is the InChIKey of [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane?
The InChIKey is AUWUUCOMKNEJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2OS/c1-2-19(16,18)9-3-4-11(10(13)7-9)17-6-5-12(14,15)8-17/h3-4,7,16H,2,5-6,8H2,1H3.
What are the key properties of [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane?
[3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane has a molecular weight of 353.23 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-ethyl-imino-oxo-λ6-sulfane is sourced from PubChem (CID 176573632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).