(3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine

C6H9Cl3N2O2S — CID 40549338

IUPAC(3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine
SMILESO=S1(=O)CC[C@@H](N/N=C\C(Cl)(Cl)Cl)C1
InChIInChI=1S/C6H9Cl3N2O2S/c7-6(8,9)4-10-11-5-1-2-14(12,13)3-5/h4-5,11H,1-3H2/b10-4-/t5-/m1/s1
InChIKeyADZINHWRVGNULP-FPJSXXDCSA-N
MW279.58 g/mol
LogP1.12
Rot. Bonds2

About (3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine

(3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine (PubChem CID 40549338) has the molecular formula C6H9Cl3N2O2S and a molecular weight of 279.58 g/mol. Its IUPAC name is (3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine.

Molecular Properties

Compound Name(3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine
PubChem CID40549338
Molecular FormulaC6H9Cl3N2O2S
Molecular Weight279.58 g/mol
Exact Mass277.95
IUPAC Name(3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine
SMILESO=S1(=O)CC[C@@H](N/N=C\C(Cl)(Cl)Cl)C1
InChIInChI=1S/C6H9Cl3N2O2S/c7-6(8,9)4-10-11-5-1-2-14(12,13)3-5/h4-5,11H,1-3H2/b10-4-/t5-/m1/s1
InChIKeyADZINHWRVGNULP-FPJSXXDCSA-N
XLogP1.12
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.58
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2H-chromen-3-ylmethylideneamino)-1,1-dioxothiolan-3-amine
CID 126797741
(3S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,1-dioxothiolan-3-amine
CID 51417760
(1,1-dioxothiolan-3-yl)hydrazine;hydrochloride
CID 2770116
[(1,1-dioxothiolan-3-yl)amino]azanium;hydrochloride
CID 155928072
3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate
CID 162223438
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
(3R)-N-cyclopentyl-1,1-dioxothiolan-3-amine
CID 7129043
(3R)-N-[[[(3R)-1,1-dioxothiolan-3-yl]amino]-[[(3S)-1,1-dioxothiolan-3-yl]amino]phosphoryl]-1,1-dioxothiolan-3-amine
CID 98143335
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine
CID 81430968
2-[(1,1-dioxothiolan-3-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851114
[(1,1-dioxothiolan-3-yl)amino]-ethenyl-oxophosphanium
CID 175107482

Frequently Asked Questions

What is the IUPAC name of (3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine?
The IUPAC name of (3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine (CID 40549338) is (3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine.
What is the SMILES notation for (3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine?
The canonical SMILES for (3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine is O=S1(=O)CC[C@@H](N/N=C\C(Cl)(Cl)Cl)C1.
What is the InChIKey of (3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine?
The InChIKey is ADZINHWRVGNULP-FPJSXXDCSA-N. The full InChI is InChI=1S/C6H9Cl3N2O2S/c7-6(8,9)4-10-11-5-1-2-14(12,13)3-5/h4-5,11H,1-3H2/b10-4-/t5-/m1/s1.
What are the key properties of (3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine?
(3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine has a molecular weight of 279.58 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine is sourced from PubChem (CID 40549338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).