4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one

C13H14F5NOS — CID 166728013

IUPAC4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one
SMILESCC(C)(C)CC(=O)CNSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H14F5NOS/c1-13(2,3)4-6(20)5-19-21-12-10(17)8(15)7(14)9(16)11(12)18/h19H,4-5H2,1-3H3
InChIKeyNMSUNDNGRKBMPW-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.98
Rot. Bonds5

About 4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one

4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one (PubChem CID 166728013) has the molecular formula C13H14F5NOS and a molecular weight of 327.32 g/mol. Its IUPAC name is 4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one
PubChem CID166728013
Molecular FormulaC13H14F5NOS
Molecular Weight327.32 g/mol
Exact Mass327.07
IUPAC Name4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one
SMILESCC(C)(C)CC(=O)CNSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H14F5NOS/c1-13(2,3)4-6(20)5-19-21-12-10(17)8(15)7(14)9(16)11(12)18/h19H,4-5H2,1-3H3
InChIKeyNMSUNDNGRKBMPW-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one with MolForge

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Related Compounds

1-(benzylamino)-4,4-dimethylpentan-2-one
CID 165464983
1-amino-4,4-dimethylpentan-2-one
CID 54132585
1-chloro-6,6-dimethylheptane-2,4-dione
CID 159748375
CID 159178711
CID 159178711
tris(6,6-dimethyl-2,4-dioxoheptanoate);indium(3+)
CID 174999023
1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-one
CID 158276182
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
2,2,14,14-tetramethylpentadecane-4,12-dione
CID 158540576
N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide
CID 64991463
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816
methane;2,2,7,7-tetramethyloctan-4-one
CID 160856578
N-(2-fluorophenyl)-N,5,5-trimethyl-3-oxohexanamide
CID 58474928

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one?
The IUPAC name of 4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one (CID 166728013) is 4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one.
What is the SMILES notation for 4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one?
The canonical SMILES for 4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one is CC(C)(C)CC(=O)CNSc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one?
The InChIKey is NMSUNDNGRKBMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5NOS/c1-13(2,3)4-6(20)5-19-21-12-10(17)8(15)7(14)9(16)11(12)18/h19H,4-5H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one?
4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one has a molecular weight of 327.32 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]pentan-2-one is sourced from PubChem (CID 166728013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).