2-(3,3,3-trifluoropropoxy)ethanethioamide

C5H8F3NOS — CID 82956456

IUPAC2-(3,3,3-trifluoropropoxy)ethanethioamide
SMILESNC(=S)COCCC(F)(F)F
InChIInChI=1S/C5H8F3NOS/c6-5(7,8)1-2-10-3-4(9)11/h1-3H2,(H2,9,11)
InChIKeyPXCOVTWSGKKUQF-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.24
Rot. Bonds4

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

2-(3,3,3-trifluoropropoxy)ethanethioamide (PubChem CID 82956456) has the molecular formula C5H8F3NOS and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropoxy)ethanethioamide.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropoxy)ethanethioamide
PubChem CID82956456
Molecular FormulaC5H8F3NOS
Molecular Weight187.19 g/mol
Exact Mass187.03
IUPAC Name2-(3,3,3-trifluoropropoxy)ethanethioamide
SMILESNC(=S)COCCC(F)(F)F
InChIInChI=1S/C5H8F3NOS/c6-5(7,8)1-2-10-3-4(9)11/h1-3H2,(H2,9,11)
InChIKeyPXCOVTWSGKKUQF-UHFFFAOYSA-N
XLogP1.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxy-3-methylbutoxy)ethanethioamide
CID 106665735
2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide
CID 65249067
2-(2-propoxyethoxy)ethanethioamide
CID 63686022
2-butoxyethanethioamide
CID 43267695
3,3,3-trifluoropropyl carbamate
CID 3768992
propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate
CID 82953795
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate
CID 82956754
2-(3,3,3-trifluoropropoxy)ethyl 2-methylprop-2-enoate
CID 121324189
5-(3,3,3-trifluoropropoxy)pentan-2-ol
CID 82958309
2-methyl-2-(methylamino)-6-(3,3,3-trifluoropropoxy)hexanamide
CID 82957965
1-butoxy-5-(3,3,3-trifluoropropoxy)pentane
CID 59366555

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropoxy)ethanethioamide?
The IUPAC name of 2-(3,3,3-trifluoropropoxy)ethanethioamide (CID 82956456) is 2-(3,3,3-trifluoropropoxy)ethanethioamide.
What is the SMILES notation for 2-(3,3,3-trifluoropropoxy)ethanethioamide?
The canonical SMILES for 2-(3,3,3-trifluoropropoxy)ethanethioamide is NC(=S)COCCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropoxy)ethanethioamide?
The InChIKey is PXCOVTWSGKKUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NOS/c6-5(7,8)1-2-10-3-4(9)11/h1-3H2,(H2,9,11).
What are the key properties of 2-(3,3,3-trifluoropropoxy)ethanethioamide?
2-(3,3,3-trifluoropropoxy)ethanethioamide has a molecular weight of 187.19 g/mol, XLogP of 1.24, 4 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)ethanethioamide is sourced from PubChem (CID 82956456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).