1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one

C5H7F3O2S — CID 53439243

IUPAC1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one
SMILESO=C(CSCCO)C(F)(F)F
InChIInChI=1S/C5H7F3O2S/c6-5(7,8)4(10)3-11-2-1-9/h9H,1-3H2
InChIKeyFCSBTBASSIMKFC-UHFFFAOYSA-N
MW188.17 g/mol
LogP0.84
Rot. Bonds4

About 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one

1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one (PubChem CID 53439243) has the molecular formula C5H7F3O2S and a molecular weight of 188.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one
PubChem CID53439243
Molecular FormulaC5H7F3O2S
Molecular Weight188.17 g/mol
Exact Mass188.01
IUPAC Name1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one
SMILESO=C(CSCCO)C(F)(F)F
InChIInChI=1S/C5H7F3O2S/c6-5(7,8)4(10)3-11-2-1-9/h9H,1-3H2
InChIKeyFCSBTBASSIMKFC-UHFFFAOYSA-N
XLogP0.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-3-[(2-hydroxyethyl)sulfanyl]propan-2-ol
CID 63899414
2-[(3,3,3-Trifluoro-2-hydroxypropyl)sulfanyl]acetic acid
CID 63900184
1,1,1-Trifluoro-3-(1-hydroxyethylsulfanyl)propan-2-one
CID 71361400
1-[(3,3,3-Trifluoro-2-hydroxypropyl)sulfanyl]ethan-1-one
CID 126847710

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one (CID 53439243) is 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one is O=C(CSCCO)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one?
The InChIKey is FCSBTBASSIMKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2S/c6-5(7,8)4(10)3-11-2-1-9/h9H,1-3H2.
What are the key properties of 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one?
1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one has a molecular weight of 188.17 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-hydroxyethylsulfanyl)propan-2-one is sourced from PubChem (CID 53439243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).