[[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium

C14H20BrF2NOS — CID 175758699

IUPAC[[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium
SMILESC[C@@H](N[S+]([O-])C(C)(C)C)c1cc(Br)cc(C(C)(F)F)c1
InChIInChI=1S/C14H20BrF2NOS/c1-9(18-20(19)13(2,3)4)10-6-11(14(5,16)17)8-12(15)7-10/h6-9,18H,1-5H3/t9-,20?/m1/s1
InChIKeyMUISSJLRKQQOMP-VCLORWJBSA-N
MW368.29 g/mol
LogP4.67
Rot. Bonds4

About [[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium

[[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175758699) has the molecular formula C14H20BrF2NOS and a molecular weight of 368.29 g/mol. Its IUPAC name is [[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium
PubChem CID175758699
Molecular FormulaC14H20BrF2NOS
Molecular Weight368.29 g/mol
Exact Mass367.04
IUPAC Name[[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium
SMILESC[C@@H](N[S+]([O-])C(C)(C)C)c1cc(Br)cc(C(C)(F)F)c1
InChIInChI=1S/C14H20BrF2NOS/c1-9(18-20(19)13(2,3)4)10-6-11(14(5,16)17)8-12(15)7-10/h6-9,18H,1-5H3/t9-,20?/m1/s1
InChIKeyMUISSJLRKQQOMP-VCLORWJBSA-N
XLogP4.67
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium (CID 175758699) is [[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium is C[C@@H](N[S+]([O-])C(C)(C)C)c1cc(Br)cc(C(C)(F)F)c1.
What is the InChIKey of [[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is MUISSJLRKQQOMP-VCLORWJBSA-N. The full InChI is InChI=1S/C14H20BrF2NOS/c1-9(18-20(19)13(2,3)4)10-6-11(14(5,16)17)8-12(15)7-10/h6-9,18H,1-5H3/t9-,20?/m1/s1.
What are the key properties of [[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium?
[[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 368.29 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175758699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).