[4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid

C6H11F3NO3PS — CID 58388287

IUPAC[4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid
SMILESNC1CC(C(F)(F)F)SC(P(=O)(O)O)C1
InChIInChI=1S/C6H11F3NO3PS/c7-6(8,9)4-1-3(10)2-5(15-4)14(11,12)13/h3-5H,1-2,10H2,(H2,11,12,13)
InChIKeyNZPBTYWZEUQTEX-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.28
Rot. Bonds1

About [4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid

[4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid (PubChem CID 58388287) has the molecular formula C6H11F3NO3PS and a molecular weight of 265.19 g/mol. Its IUPAC name is [4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid
PubChem CID58388287
Molecular FormulaC6H11F3NO3PS
Molecular Weight265.19 g/mol
Exact Mass265.01
IUPAC Name[4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid
SMILESNC1CC(C(F)(F)F)SC(P(=O)(O)O)C1
InChIInChI=1S/C6H11F3NO3PS/c7-6(8,9)4-1-3(10)2-5(15-4)14(11,12)13/h3-5H,1-2,10H2,(H2,11,12,13)
InChIKeyNZPBTYWZEUQTEX-UHFFFAOYSA-N
XLogP1.28
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine)
CID 162213543
(3-aminocyclobutyl)-methylphosphinic acid
CID 24895105
cis-(3R,5S)-3,5-bis(trifluoromethyl)cyclohexan-1-amine
CID 27808394
N-(3-aminocyclobutyl)-1,1,1-trifluoromethanesulfonamide
CID 43597810
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone
CID 63105003
cyclopropanamine;bis(2,2,2-trifluoroacetic acid)
CID 162300046
1,1,1,2,2,2-hexafluoroethane;phosphoric acid
CID 159148142
trans-(1S,2S)-2-(trifluoromethyl)cyclopropan-1-amine
CID 28901541
formic acid;3-methylcyclobutan-1-amine
CID 175472209
cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 68531631
(3R,5S)-1,1-dioxo-5-(trifluoromethyl)thiolan-3-amine
CID 170914011
2,3-dimethyl-5-(trifluoromethyl)-1,3-thiazolidine
CID 123476501

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid?
The IUPAC name of [4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid (CID 58388287) is [4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid.
What is the SMILES notation for [4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid?
The canonical SMILES for [4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid is NC1CC(C(F)(F)F)SC(P(=O)(O)O)C1.
What is the InChIKey of [4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid?
The InChIKey is NZPBTYWZEUQTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3NO3PS/c7-6(8,9)4-1-3(10)2-5(15-4)14(11,12)13/h3-5H,1-2,10H2,(H2,11,12,13).
What are the key properties of [4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid?
[4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid has a molecular weight of 265.19 g/mol, XLogP of 1.28, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(trifluoromethyl)thian-2-yl]phosphonic acid is sourced from PubChem (CID 58388287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).