1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one

C13H16F2OS — CID 105405276

IUPAC1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
SMILESCC(C)(C)SCC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H16F2OS/c1-13(2,3)17-8-12(16)6-9-4-10(14)7-11(15)5-9/h4-5,7H,6,8H2,1-3H3
InChIKeyGTZDTJMUYNYBCX-UHFFFAOYSA-N
MW258.33 g/mol
LogP3.61
Rot. Bonds4

About 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one

1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one (PubChem CID 105405276) has the molecular formula C13H16F2OS and a molecular weight of 258.33 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
PubChem CID105405276
Molecular FormulaC13H16F2OS
Molecular Weight258.33 g/mol
Exact Mass258.09
IUPAC Name1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
SMILESCC(C)(C)SCC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H16F2OS/c1-13(2,3)17-8-12(16)6-9-4-10(14)7-11(15)5-9/h4-5,7H,6,8H2,1-3H3
InChIKeyGTZDTJMUYNYBCX-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103039378
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one
CID 59128716
1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446142
1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one
CID 104798962
1-(3-bromo-5-fluorophenyl)-3-methylsulfanylpropan-2-one
CID 79701369
1-cyclopentylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
CID 105405282
4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one
CID 105411896
1-bromo-3-(3,5-difluorophenyl)propan-2-one
CID 53403276
1-(3,5-difluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 105405333
1-(3,5-difluorophenyl)-5-methylhex-5-en-2-one
CID 114473505

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one?
The IUPAC name of 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one (CID 105405276) is 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one?
The canonical SMILES for 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one is CC(C)(C)SCC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one?
The InChIKey is GTZDTJMUYNYBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2OS/c1-13(2,3)17-8-12(16)6-9-4-10(14)7-11(15)5-9/h4-5,7H,6,8H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one?
1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one has a molecular weight of 258.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one is sourced from PubChem (CID 105405276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).