1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine

C8H14F3NOS — CID 63226371

IUPAC1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine
SMILESO=S1CCC(NCCC(F)(F)F)CC1
InChIInChI=1S/C8H14F3NOS/c9-8(10,11)3-4-12-7-1-5-14(13)6-2-7/h7,12H,1-6H2
InChIKeyLXICDXJHBBABFX-UHFFFAOYSA-N
MW229.27 g/mol
LogP1.44
Rot. Bonds3

About 1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine

1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine (PubChem CID 63226371) has the molecular formula C8H14F3NOS and a molecular weight of 229.27 g/mol. Its IUPAC name is 1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine.

Molecular Properties

Compound Name1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine
PubChem CID63226371
Molecular FormulaC8H14F3NOS
Molecular Weight229.27 g/mol
Exact Mass229.07
IUPAC Name1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine
SMILESO=S1CCC(NCCC(F)(F)F)CC1
InChIInChI=1S/C8H14F3NOS/c9-8(10,11)3-4-12-7-1-5-14(13)6-2-7/h7,12H,1-6H2
InChIKeyLXICDXJHBBABFX-UHFFFAOYSA-N
XLogP1.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-3-[(3,3,3-trifluoropropyl)sulphinyl]propane-1-amine
CID 89615793
N-Ethyl-3-[(RS)-(4,4,5,5,5-pentafluoropentyl)sulphinyl]propane-1-amine
CID 89615932
2-Methyl-3-athylthiomorpholin-1-oxid
CID 64435408
N-(2,2,2-trifluoroethyl)thian-4-amine
CID 43394882
4-((2,2,2-Trifluoroethyl)amino)tetrahydro-2H-thiopyran 1,1-dioxide
CID 43511410
4-[(2,2-Difluoroethyl)amino]-1lambda6-thiane-1,1-dione
CID 60921636
1-oxo-N-(2,2,2-trifluoroethyl)thian-4-amine
CID 61565584
N-(2,2,2-trifluoroethyl)thian-3-amine
CID 62872682
1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-4-amine
CID 63225936
N-(3,3,3-trifluoropropyl)thian-4-amine
CID 63225937
N-(3,3,3-trifluoropropyl)thian-3-amine
CID 63226422
1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine
CID 63909088

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine?
The IUPAC name of 1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine (CID 63226371) is 1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine.
What is the SMILES notation for 1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine?
The canonical SMILES for 1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine is O=S1CCC(NCCC(F)(F)F)CC1.
What is the InChIKey of 1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine?
The InChIKey is LXICDXJHBBABFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NOS/c9-8(10,11)3-4-12-7-1-5-14(13)6-2-7/h7,12H,1-6H2.
What are the key properties of 1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine?
1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine has a molecular weight of 229.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(3,3,3-trifluoropropyl)thian-4-amine is sourced from PubChem (CID 63226371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).