2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide

C12H20F3NOS — CID 103369046

IUPAC2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide
SMILESCCC1CCCCC1OCC(C(N)=S)C(F)(F)F
InChIInChI=1S/C12H20F3NOS/c1-2-8-5-3-4-6-10(8)17-7-9(11(16)18)12(13,14)15/h8-10H,2-7H2,1H3,(H2,16,18)
InChIKeyLSNXBNOUBAYOBA-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.44
Rot. Bonds5

About 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide

2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103369046) has the molecular formula C12H20F3NOS and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide
PubChem CID103369046
Molecular FormulaC12H20F3NOS
Molecular Weight283.36 g/mol
Exact Mass283.12
IUPAC Name2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide
SMILESCCC1CCCCC1OCC(C(N)=S)C(F)(F)F
InChIInChI=1S/C12H20F3NOS/c1-2-8-5-3-4-6-10(8)17-7-9(11(16)18)12(13,14)15/h8-10H,2-7H2,1H3,(H2,16,18)
InChIKeyLSNXBNOUBAYOBA-UHFFFAOYSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.44
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

2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanimidamide
CID 103370926
2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide
CID 103369031
2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile
CID 103368274
1-cyclohexyl-2-(2-ethylcyclohexyl)oxyethanamine
CID 104748736
1-[2-(bromomethyl)butoxy]-2-ethylcyclohexane
CID 64994566
1-(2-ethylcyclohexyl)oxy-3-(methoxyamino)propan-2-ol
CID 60702585
3-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-2,2-dimethylpropanamide
CID 106275918
1-(cyclohexylmethylamino)-3-(2-ethylcyclohexyl)oxypropan-2-ol
CID 60633455
1-(2-ethylcyclohexyl)oxy-3-[(2-methylcyclopentyl)amino]propan-2-ol
CID 63281525
1-(2,2-dimethylbutylamino)-3-(2-ethylcyclohexyl)oxypropan-2-ol
CID 103461387
1-(2-ethylcyclohexyl)oxy-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188853
2-(2-ethylcyclohexyl)oxy-1-(oxolan-3-yl)ethanol
CID 104753532

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide (CID 103369046) is 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide is CCC1CCCCC1OCC(C(N)=S)C(F)(F)F.
What is the InChIKey of 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is LSNXBNOUBAYOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NOS/c1-2-8-5-3-4-6-10(8)17-7-9(11(16)18)12(13,14)15/h8-10H,2-7H2,1H3,(H2,16,18).
What are the key properties of 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide?
2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 283.36 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103369046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).