(3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine

C16H16F3NO3S — CID 42279062

IUPAC(3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CC[C@H](NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)C1
InChIInChI=1S/C16H16F3NO3S/c17-16(18,19)12-3-1-2-11(8-12)15-5-4-14(23-15)9-20-13-6-7-24(21,22)10-13/h1-5,8,13,20H,6-7,9-10H2/t13-/m0/s1
InChIKeyUKOAWUKHBSXXDA-ZDUSSCGKSA-N
MW359.37 g/mol
LogP3.24
Rot. Bonds4

About (3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine

(3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine (PubChem CID 42279062) has the molecular formula C16H16F3NO3S and a molecular weight of 359.37 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine
PubChem CID42279062
Molecular FormulaC16H16F3NO3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Name(3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CC[C@H](NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)C1
InChIInChI=1S/C16H16F3NO3S/c17-16(18,19)12-3-1-2-11(8-12)15-5-4-14(23-15)9-20-13-6-7-24(21,22)10-13/h1-5,8,13,20H,6-7,9-10H2/t13-/m0/s1
InChIKeyUKOAWUKHBSXXDA-ZDUSSCGKSA-N
XLogP3.24
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine with MolForge

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Related Compounds

(3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 42278713
1-benzyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperidin-4-amine
CID 17159461
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide
CID 35043514
(3R)-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 7116118
1-(oxolan-2-yl)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]methanamine;hydrochloride
CID 17151637
N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-2-amine;hydrochloride
CID 17156683
3-[(1,1-dioxothiolan-3-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109026520
N-(2,2-difluoro-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 116788690
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 2663475
3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride
CID 17210670
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511458

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine?
The IUPAC name of (3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine (CID 42279062) is (3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine.
What is the SMILES notation for (3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine?
The canonical SMILES for (3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine is O=S1(=O)CC[C@H](NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)C1.
What is the InChIKey of (3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine?
The InChIKey is UKOAWUKHBSXXDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16F3NO3S/c17-16(18,19)12-3-1-2-11(8-12)15-5-4-14(23-15)9-20-13-6-7-24(21,22)10-13/h1-5,8,13,20H,6-7,9-10H2/t13-/m0/s1.
What are the key properties of (3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine?
(3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine has a molecular weight of 359.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine is sourced from PubChem (CID 42279062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).