5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione

C12H12F3NOS — CID 91621051

IUPAC5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione
SMILESFC(F)(F)c1cccc(CCC2CNC(=S)O2)c1
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)9-3-1-2-8(6-9)4-5-10-7-16-11(18)17-10/h1-3,6,10H,4-5,7H2,(H,16,18)
InChIKeyKHTYRLISKRBHNH-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.91
Rot. Bonds3

About 5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione

5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione (PubChem CID 91621051) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione
PubChem CID91621051
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione
SMILESFC(F)(F)c1cccc(CCC2CNC(=S)O2)c1
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)9-3-1-2-8(6-9)4-5-10-7-16-11(18)17-10/h1-3,6,10H,4-5,7H2,(H,16,18)
InChIKeyKHTYRLISKRBHNH-UHFFFAOYSA-N
XLogP2.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.91
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

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2-[3-(trifluoromethyl)phenyl]-N-(trimethylsilylmethyl)ethanamine
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N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
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5,5-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine
CID 117228982
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dimethoxy-methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]silane
CID 90174085
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CID 115065111
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CID 162464522

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione?
The IUPAC name of 5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione (CID 91621051) is 5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione.
What is the SMILES notation for 5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione?
The canonical SMILES for 5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione is FC(F)(F)c1cccc(CCC2CNC(=S)O2)c1.
What is the InChIKey of 5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione?
The InChIKey is KHTYRLISKRBHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c13-12(14,15)9-3-1-2-8(6-9)4-5-10-7-16-11(18)17-10/h1-3,6,10H,4-5,7H2,(H,16,18).
What are the key properties of 5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione?
5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione has a molecular weight of 275.30 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-oxazolidine-2-thione is sourced from PubChem (CID 91621051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).