[[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium

C14H20BrFN2OS — CID 174137045

IUPAC[[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium
SMILESC=CCC[C@@H](N[S+]([O-])C(C)(C)C)c1ncc(F)cc1Br
InChIInChI=1S/C14H20BrFN2OS/c1-5-6-7-12(18-20(19)14(2,3)4)13-11(15)8-10(16)9-17-13/h5,8-9,12,18H,1,6-7H2,2-4H3/t12-,20?/m1/s1
InChIKeyCDHAPYYHTMFJPK-ZRIYNBNISA-N
MW363.30 g/mol
LogP4.04
Rot. Bonds6

About [[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium

[[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174137045) has the molecular formula C14H20BrFN2OS and a molecular weight of 363.30 g/mol. Its IUPAC name is [[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium
PubChem CID174137045
Molecular FormulaC14H20BrFN2OS
Molecular Weight363.30 g/mol
Exact Mass362.05
IUPAC Name[[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium
SMILESC=CCC[C@@H](N[S+]([O-])C(C)(C)C)c1ncc(F)cc1Br
InChIInChI=1S/C14H20BrFN2OS/c1-5-6-7-12(18-20(19)14(2,3)4)13-11(15)8-10(16)9-17-13/h5,8-9,12,18H,1,6-7H2,2-4H3/t12-,20?/m1/s1
InChIKeyCDHAPYYHTMFJPK-ZRIYNBNISA-N
XLogP4.04
TPSA47.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium (CID 174137045) is [[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium is C=CCC[C@@H](N[S+]([O-])C(C)(C)C)c1ncc(F)cc1Br.
What is the InChIKey of [[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is CDHAPYYHTMFJPK-ZRIYNBNISA-N. The full InChI is InChI=1S/C14H20BrFN2OS/c1-5-6-7-12(18-20(19)14(2,3)4)13-11(15)8-10(16)9-17-13/h5,8-9,12,18H,1,6-7H2,2-4H3/t12-,20?/m1/s1.
What are the key properties of [[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium?
[[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 363.30 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-(3-bromo-5-fluoro-2-pyridinyl)pent-4-enyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174137045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).