1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine

C9H16F3NO3S — CID 54962383

IUPAC1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCCCOCC(F)(F)F)C1
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)7-16-4-1-3-13-8-2-5-17(14,15)6-8/h8,13H,1-7H2
InChIKeySWCMANVDYOJEFH-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.73
Rot. Bonds6

About 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine

1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine (PubChem CID 54962383) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine
PubChem CID54962383
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCCCOCC(F)(F)F)C1
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)7-16-4-1-3-13-8-2-5-17(14,15)6-8/h8,13H,1-7H2
InChIKeySWCMANVDYOJEFH-UHFFFAOYSA-N
XLogP0.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoropropyl)-1,1-dioxothiolan-3-amine
CID 81105550
1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-amine
CID 54961713
N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine
CID 62530860
1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine
CID 62572213
N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 46398595
2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
N-(3,3-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 60683378
N-(5-methylhexyl)-1,1-dioxothiolan-3-amine
CID 115325005
2-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]acetamide
CID 106236546
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine;hydrochloride
CID 146012772
1,1-dioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]thiolan-3-amine
CID 62571099

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine (CID 54962383) is 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine is O=S1(=O)CCC(NCCCOCC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine?
The InChIKey is SWCMANVDYOJEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c10-9(11,12)7-16-4-1-3-13-8-2-5-17(14,15)6-8/h8,13H,1-7H2.
What are the key properties of 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine?
1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine has a molecular weight of 275.29 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thiolan-3-amine is sourced from PubChem (CID 54962383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).