(Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one

C7H10F3NOS — CID 89320251

IUPAC(Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one
SMILESCC(=O)/C(S)=C(\C)NCC(F)(F)F
InChIInChI=1S/C7H10F3NOS/c1-4(6(13)5(2)12)11-3-7(8,9)10/h11,13H,3H2,1-2H3/b6-4-
InChIKeyOFCSCEJPRBJBLJ-XQRVVYSFSA-N
MW213.22 g/mol
LogP1.89
Rot. Bonds3

About (Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one

(Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one (PubChem CID 89320251) has the molecular formula C7H10F3NOS and a molecular weight of 213.22 g/mol. Its IUPAC name is (Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one
PubChem CID89320251
Molecular FormulaC7H10F3NOS
Molecular Weight213.22 g/mol
Exact Mass213.04
IUPAC Name(Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one
SMILESCC(=O)/C(S)=C(\C)NCC(F)(F)F
InChIInChI=1S/C7H10F3NOS/c1-4(6(13)5(2)12)11-3-7(8,9)10/h11,13H,3H2,1-2H3/b6-4-
InChIKeyOFCSCEJPRBJBLJ-XQRVVYSFSA-N
XLogP1.89
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,2,2-trifluoroethyl)acetamide
CID 23168969
2,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 76991747
(2S)-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide
CID 87260139
2,2,2-trifluoroethylcarbamoyl N-(2,2,2-trifluoroethyl)carbamate
CID 175955697
1-(2-ethyl-2-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 113245448
N-[(2R)-2-hydroxy-2-phenylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 95368102
(2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide
CID 97184752
N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 43401592
2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825
(E)-2-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide
CID 126747436
1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 111430125
[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride
CID 90216700

Frequently Asked Questions

What is the IUPAC name of (Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one?
The IUPAC name of (Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one (CID 89320251) is (Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one.
What is the SMILES notation for (Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one?
The canonical SMILES for (Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one is CC(=O)/C(S)=C(\C)NCC(F)(F)F.
What is the InChIKey of (Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one?
The InChIKey is OFCSCEJPRBJBLJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H10F3NOS/c1-4(6(13)5(2)12)11-3-7(8,9)10/h11,13H,3H2,1-2H3/b6-4-.
What are the key properties of (Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one?
(Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one has a molecular weight of 213.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-sulfanyl-4-(2,2,2-trifluoroethylamino)pent-3-en-2-one is sourced from PubChem (CID 89320251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).