2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide

C9H14F3NOS — CID 103369031

IUPAC2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(COC1CCCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NOS/c10-9(11,12)7(8(13)15)5-14-6-3-1-2-4-6/h6-7H,1-5H2,(H2,13,15)
InChIKeyXHTHZRPDQQYCLB-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.41
Rot. Bonds4

About 2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide

2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide (PubChem CID 103369031) has the molecular formula C9H14F3NOS and a molecular weight of 241.28 g/mol. Its IUPAC name is 2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide
PubChem CID103369031
Molecular FormulaC9H14F3NOS
Molecular Weight241.28 g/mol
Exact Mass241.07
IUPAC Name2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(COC1CCCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NOS/c10-9(11,12)7(8(13)15)5-14-6-3-1-2-4-6/h6-7H,1-5H2,(H2,13,15)
InChIKeyXHTHZRPDQQYCLB-UHFFFAOYSA-N
XLogP2.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.41
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-trifluoropropanethioamide
CID 103369046
3,3,3-trifluoro-2-[(4-methylcyclohexyl)oxymethyl]propanoic acid
CID 103372243
3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid
CID 103372348
2-(3,3-dimethylbutoxymethyl)-3,3,3-trifluoropropanethioamide
CID 103369167
2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368831
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103368761
2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanimidamide
CID 103370926
1-cyclopentyloxy-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 60632425
(2R)-1-cyclohexyloxy-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 90381402
3-cyclopentyloxy-N'-hydroxy-2-methylpropanimidamide
CID 43368378
2-[(2,6-dimethyloxan-4-yl)oxymethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370503
1-cyclododecyloxypropan-2-ol
CID 54403914

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide (CID 103369031) is 2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide is NC(=S)C(COC1CCCC1)C(F)(F)F.
What is the InChIKey of 2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide?
The InChIKey is XHTHZRPDQQYCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NOS/c10-9(11,12)7(8(13)15)5-14-6-3-1-2-4-6/h6-7H,1-5H2,(H2,13,15).
What are the key properties of 2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide?
2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide has a molecular weight of 241.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103369031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).