2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide

C13H16F3NO2S — CID 66276542

IUPAC2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide
SMILESCC(OCCCOc1ccccc1C(N)=S)C(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c1-9(13(14,15)16)18-7-4-8-19-11-6-3-2-5-10(11)12(17)20/h2-3,5-6,9H,4,7-8H2,1H3,(H2,17,20)
InChIKeyVBWITRPJGOBBPM-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.06
Rot. Bonds7

About 2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide

2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide (PubChem CID 66276542) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide
PubChem CID66276542
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide
SMILESCC(OCCCOc1ccccc1C(N)=S)C(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c1-9(13(14,15)16)18-7-4-8-19-11-6-3-2-5-10(11)12(17)20/h2-3,5-6,9H,4,7-8H2,1H3,(H2,17,20)
InChIKeyVBWITRPJGOBBPM-UHFFFAOYSA-N
XLogP3.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803
2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276332
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-[3-[butan-2-yl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43290732
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145
2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
CID 29004799
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide
CID 104552086

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide?
The IUPAC name of 2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide (CID 66276542) is 2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide?
The canonical SMILES for 2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide is CC(OCCCOc1ccccc1C(N)=S)C(F)(F)F.
What is the InChIKey of 2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide?
The InChIKey is VBWITRPJGOBBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9(13(14,15)16)18-7-4-8-19-11-6-3-2-5-10(11)12(17)20/h2-3,5-6,9H,4,7-8H2,1H3,(H2,17,20).
What are the key properties of 2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide?
2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide has a molecular weight of 307.34 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1,1-trifluoropropan-2-yloxy)propoxy]benzenecarbothioamide is sourced from PubChem (CID 66276542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).