2-(3,3,3-trifluoropropoxy)butanethioamide

C7H12F3NOS — CID 82954686

IUPAC2-(3,3,3-trifluoropropoxy)butanethioamide
SMILESCCC(OCCC(F)(F)F)C(N)=S
InChIInChI=1S/C7H12F3NOS/c1-2-5(6(11)13)12-4-3-7(8,9)10/h5H,2-4H2,1H3,(H2,11,13)
InChIKeyJKLLCXDBNRXFNB-UHFFFAOYSA-N
MW215.24 g/mol
LogP2.02
Rot. Bonds5

About 2-(3,3,3-trifluoropropoxy)butanethioamide

2-(3,3,3-trifluoropropoxy)butanethioamide (PubChem CID 82954686) has the molecular formula C7H12F3NOS and a molecular weight of 215.24 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropoxy)butanethioamide.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropoxy)butanethioamide
PubChem CID82954686
Molecular FormulaC7H12F3NOS
Molecular Weight215.24 g/mol
Exact Mass215.06
IUPAC Name2-(3,3,3-trifluoropropoxy)butanethioamide
SMILESCCC(OCCC(F)(F)F)C(N)=S
InChIInChI=1S/C7H12F3NOS/c1-2-5(6(11)13)12-4-3-7(8,9)10/h5H,2-4H2,1H3,(H2,11,13)
InChIKeyJKLLCXDBNRXFNB-UHFFFAOYSA-N
XLogP2.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(3,3,3-trifluoropropoxy)butan-1-amine
CID 82958415
ethyl 2-(3,3-dimethylbutoxy)butanoate
CID 66232205
(2S)-2-(3,3,3-trifluoropropoxy)propanoic acid
CID 104876409
2-(3,3,3-trifluoropropoxy)ethanethioamide
CID 82956456
ethyl 2-(4,4,4-trifluorobutoxy)pentanoate
CID 83038838
2-(3-methoxy-3-methylbutoxy)butanimidamide
CID 106665863
2-(2-methoxyethoxy)butanamide
CID 62900293
3,3,3-trifluoropropyl carbamate
CID 3768992
1,2-difluoroethane;difluoromethane;sulfuryl difluoride;2-(3,3,3-trifluoropropoxy)butane
CID 91062928
ethyl 3,3,3-trifluoropropyl carbonate
CID 134583803
1,3-difluoro-1-(3,3,3-trifluoropropoxy)propan-2-ol
CID 175408195
3-(3,3,3-trifluoropropoxy)but-1-yne
CID 54141524

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropoxy)butanethioamide?
The IUPAC name of 2-(3,3,3-trifluoropropoxy)butanethioamide (CID 82954686) is 2-(3,3,3-trifluoropropoxy)butanethioamide.
What is the SMILES notation for 2-(3,3,3-trifluoropropoxy)butanethioamide?
The canonical SMILES for 2-(3,3,3-trifluoropropoxy)butanethioamide is CCC(OCCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-(3,3,3-trifluoropropoxy)butanethioamide?
The InChIKey is JKLLCXDBNRXFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NOS/c1-2-5(6(11)13)12-4-3-7(8,9)10/h5H,2-4H2,1H3,(H2,11,13).
What are the key properties of 2-(3,3,3-trifluoropropoxy)butanethioamide?
2-(3,3,3-trifluoropropoxy)butanethioamide has a molecular weight of 215.24 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropoxy)butanethioamide is sourced from PubChem (CID 82954686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).