1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine

C9H16F3NO2S — CID 66204984

IUPAC1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine
SMILESCCCNC1(C(F)(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C9H16F3NO2S/c1-2-5-13-8(9(10,11)12)4-3-6-16(14,15)7-8/h13H,2-7H2,1H3
InChIKeyOPFRVPSADDSGGY-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.50
Rot. Bonds3

About 1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine

1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine (PubChem CID 66204984) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine
PubChem CID66204984
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine
SMILESCCCNC1(C(F)(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C9H16F3NO2S/c1-2-5-13-8(9(10,11)12)4-3-6-16(14,15)7-8/h13H,2-7H2,1H3
InChIKeyOPFRVPSADDSGGY-UHFFFAOYSA-N
XLogP1.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]butan-1-amine
CID 86696847
2-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-2-amine
CID 86696825
2-Methyl-3-propan-2-ylsulfonyl-4-propyl-6-(trifluoromethyl)piperidine
CID 156508692
3-(2,2,2-Trifluoroethylsulfonylmethyl)piperidine
CID 160563827
N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43780192
1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine
CID 63225936
1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine
CID 63909088
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755
1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine
CID 63923042
1,1-Dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile
CID 63923261
3-methyl-1,1-dioxo-N-(3,3,3-trifluoropropyl)thiolan-3-amine
CID 64555004
N-ethyl-6-ethylsulfonyl-1,1,1-trifluorohexan-3-amine
CID 65095298

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine?
The IUPAC name of 1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine (CID 66204984) is 1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine is CCCNC1(C(F)(F)F)CCCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine?
The InChIKey is OPFRVPSADDSGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-2-5-13-8(9(10,11)12)4-3-6-16(14,15)7-8/h13H,2-7H2,1H3.
What are the key properties of 1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine?
1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine has a molecular weight of 259.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-propyl-3-(trifluoromethyl)thian-3-amine is sourced from PubChem (CID 66204984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).