2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal

C16H22F5NO2S — CID 142404785

IUPAC2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal
SMILESCCC(C=O)N(C)Sc1c(F)c(F)c(F)c(F)c1F.COC(C)(C)C
InChIInChI=1S/C11H10F5NOS.C5H12O/c1-3-5(4-18)17(2)19-11-9(15)7(13)6(12)8(14)10(11)16;1-5(2,3)6-4/h4-5H,3H2,1-2H3;1-4H3
InChIKeyRXZNUGJTMRWJJD-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.73
Rot. Bonds5

About 2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal

2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal (PubChem CID 142404785) has the molecular formula C16H22F5NO2S and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal.

Molecular Properties

Compound Name2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal
PubChem CID142404785
Molecular FormulaC16H22F5NO2S
Molecular Weight387.41 g/mol
Exact Mass387.13
IUPAC Name2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal
SMILESCCC(C=O)N(C)Sc1c(F)c(F)c(F)c(F)c1F.COC(C)(C)C
InChIInChI=1S/C11H10F5NOS.C5H12O/c1-3-5(4-18)17(2)19-11-9(15)7(13)6(12)8(14)10(11)16;1-5(2,3)6-4/h4-5H,3H2,1-2H3;1-4H3
InChIKeyRXZNUGJTMRWJJD-UHFFFAOYSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal?
The IUPAC name of 2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal (CID 142404785) is 2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal.
What is the SMILES notation for 2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal?
The canonical SMILES for 2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal is CCC(C=O)N(C)Sc1c(F)c(F)c(F)c(F)c1F.COC(C)(C)C.
What is the InChIKey of 2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal?
The InChIKey is RXZNUGJTMRWJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5NOS.C5H12O/c1-3-5(4-18)17(2)19-11-9(15)7(13)6(12)8(14)10(11)16;1-5(2,3)6-4/h4-5H,3H2,1-2H3;1-4H3.
What are the key properties of 2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal?
2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal has a molecular weight of 387.41 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal is sourced from PubChem (CID 142404785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).