[[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium

C10H13BrF3NOS2 — CID 174107322

IUPAC[[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(c1cc(Br)cs1)C(F)(F)F
InChIInChI=1S/C10H13BrF3NOS2/c1-9(2,3)18(16)15-8(10(12,13)14)7-4-6(11)5-17-7/h4-5,8,15H,1-3H3
InChIKeyLAWDPNWCNLWMKX-UHFFFAOYSA-N
MW364.25 g/mol
LogP4.17
Rot. Bonds3

About [[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium

[[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174107322) has the molecular formula C10H13BrF3NOS2 and a molecular weight of 364.25 g/mol. Its IUPAC name is [[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium
PubChem CID174107322
Molecular FormulaC10H13BrF3NOS2
Molecular Weight364.25 g/mol
Exact Mass362.96
IUPAC Name[[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(c1cc(Br)cs1)C(F)(F)F
InChIInChI=1S/C10H13BrF3NOS2/c1-9(2,3)18(16)15-8(10(12,13)14)7-4-6(11)5-17-7/h4-5,8,15H,1-3H3
InChIKeyLAWDPNWCNLWMKX-UHFFFAOYSA-N
XLogP4.17
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]hydrazine
CID 105222605
[[(1R)-1-[3-bromo-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-tert-butyl-oxidosulfanium
CID 175758699
tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium
CID 174056712
1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine
CID 171272792
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
N-[1-(4-bromothiophen-2-yl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 107354180
1-[1-(4-bromothiophen-2-yl)ethylamino]-2-methylpropan-2-ol
CID 107167432
1-(4-bromothiophen-2-yl)ethanol
CID 12792392
(1S)-1-(4-bromothiophen-2-yl)ethanamine
CID 64712232
1-(4-bromothiophen-2-yl)-1-N,1-N,4-trimethylpentane-1,4-diamine
CID 116905818
4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 107354244
1-[(1R)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine
CID 171303292

Frequently Asked Questions

What is the IUPAC name of [[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium (CID 174107322) is [[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])NC(c1cc(Br)cs1)C(F)(F)F.
What is the InChIKey of [[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is LAWDPNWCNLWMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3NOS2/c1-9(2,3)18(16)15-8(10(12,13)14)7-4-6(11)5-17-7/h4-5,8,15H,1-3H3.
What are the key properties of [[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium?
[[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 364.25 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174107322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).