3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one

C7H9F3OS — CID 11820047

IUPAC3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one
SMILESCC(C1CCSC1=O)C(F)(F)F
InChIInChI=1S/C7H9F3OS/c1-4(7(8,9)10)5-2-3-12-6(5)11/h4-5H,2-3H2,1H3
InChIKeyRCQSTMFIJSLYMP-UHFFFAOYSA-N
MW198.21 g/mol
LogP2.46
Rot. Bonds1

About 3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one

3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one (PubChem CID 11820047) has the molecular formula C7H9F3OS and a molecular weight of 198.21 g/mol. Its IUPAC name is 3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one.

Molecular Properties

Compound Name3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one
PubChem CID11820047
Molecular FormulaC7H9F3OS
Molecular Weight198.21 g/mol
Exact Mass198.03
IUPAC Name3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one
SMILESCC(C1CCSC1=O)C(F)(F)F
InChIInChI=1S/C7H9F3OS/c1-4(7(8,9)10)5-2-3-12-6(5)11/h4-5H,2-3H2,1H3
InChIKeyRCQSTMFIJSLYMP-UHFFFAOYSA-N
XLogP2.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one?
The IUPAC name of 3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one (CID 11820047) is 3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one.
What is the SMILES notation for 3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one?
The canonical SMILES for 3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one is CC(C1CCSC1=O)C(F)(F)F.
What is the InChIKey of 3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one?
The InChIKey is RCQSTMFIJSLYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3OS/c1-4(7(8,9)10)5-2-3-12-6(5)11/h4-5H,2-3H2,1H3.
What are the key properties of 3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one?
3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one has a molecular weight of 198.21 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1-trifluoropropan-2-yl)thiolan-2-one is sourced from PubChem (CID 11820047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).