4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one

C12H11F3OS — CID 83197007

IUPAC4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3OS/c13-12(14,15)10-3-1-8(2-4-10)5-9-6-17-7-11(9)16/h1-4,9H,5-7H2
InChIKeyMSQAEBKVKJUHBZ-UHFFFAOYSA-N
MW260.28 g/mol
LogP3.18
Rot. Bonds2

About 4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one

4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one (PubChem CID 83197007) has the molecular formula C12H11F3OS and a molecular weight of 260.28 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one
PubChem CID83197007
Molecular FormulaC12H11F3OS
Molecular Weight260.28 g/mol
Exact Mass260.05
IUPAC Name4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3OS/c13-12(14,15)10-3-1-8(2-4-10)5-9-6-17-7-11(9)16/h1-4,9H,5-7H2
InChIKeyMSQAEBKVKJUHBZ-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-4-fluorophenyl)methyl]thiolan-3-one
CID 83196900
1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene
CID 67129674
4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid
CID 68654364
4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 83261999
3-[[4-(trifluoromethyl)phenyl]methyl]azetidine;hydrochloride
CID 47002379
4-[2-(4-nitrophenyl)ethyl]thiolan-3-one
CID 83196366
3-[2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2826058
2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 62115930
1-[(3-bromocyclopentyl)methyl]-4-(trifluoromethyl)benzene
CID 64508710
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
(3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one
CID 42630101
2-[cyclopent-3-ene-1-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197237

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one?
The IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one (CID 83197007) is 4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one.
What is the SMILES notation for 4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one?
The canonical SMILES for 4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one is O=C1CSCC1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one?
The InChIKey is MSQAEBKVKJUHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3OS/c13-12(14,15)10-3-1-8(2-4-10)5-9-6-17-7-11(9)16/h1-4,9H,5-7H2.
What are the key properties of 4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one?
4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one has a molecular weight of 260.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one is sourced from PubChem (CID 83197007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).