4-benzylsulfanyl-1,1,1-trifluorobutan-2-one

C11H11F3OS — CID 22752168

IUPAC4-benzylsulfanyl-1,1,1-trifluorobutan-2-one
SMILESO=C(CCSCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3OS/c12-11(13,14)10(15)6-7-16-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyKDWMVGJUVZRTNY-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.44
Rot. Bonds5

About 4-benzylsulfanyl-1,1,1-trifluorobutan-2-one

4-benzylsulfanyl-1,1,1-trifluorobutan-2-one (PubChem CID 22752168) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 4-benzylsulfanyl-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-benzylsulfanyl-1,1,1-trifluorobutan-2-one
PubChem CID22752168
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name4-benzylsulfanyl-1,1,1-trifluorobutan-2-one
SMILESO=C(CCSCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3OS/c12-11(13,14)10(15)6-7-16-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyKDWMVGJUVZRTNY-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzylsulfanyl-2-oxobutanoic acid
CID 66780181
4-benzylsulfanylbutanoic acid
CID 22388924
3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene
CID 13459532
methyl 5-benzylsulfanyl-3-oxopentanoate
CID 54449013
2-fluoroethylsulfanylmethylbenzene
CID 15639805
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
4-(3-phenylpropylsulfanylmethyl)benzoic acid
CID 82178239
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
3-(3-benzylsulfanylpropanoylamino)benzoic acid
CID 21233262
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760684

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-benzylsulfanyl-1,1,1-trifluorobutan-2-one (CID 22752168) is 4-benzylsulfanyl-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-benzylsulfanyl-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-benzylsulfanyl-1,1,1-trifluorobutan-2-one is O=C(CCSCc1ccccc1)C(F)(F)F.
What is the InChIKey of 4-benzylsulfanyl-1,1,1-trifluorobutan-2-one?
The InChIKey is KDWMVGJUVZRTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS/c12-11(13,14)10(15)6-7-16-8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 4-benzylsulfanyl-1,1,1-trifluorobutan-2-one?
4-benzylsulfanyl-1,1,1-trifluorobutan-2-one has a molecular weight of 248.27 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 22752168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).