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

C12H14F5NO2S — CID 142404640

IUPACmethanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal
SMILESCCC(C=O)N(C)Sc1c(F)c(F)c(F)c(F)c1F.CO
InChIInChI=1S/C11H10F5NOS.CH4O/c1-3-5(4-18)17(2)19-11-9(15)7(13)6(12)8(14)10(11)16;1-2/h4-5H,3H2,1-2H3;2H,1H3
InChIKeyGKMIYMCSCLJMOT-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.91
Rot. Bonds5

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

methanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal (PubChem CID 142404640) has the molecular formula C12H14F5NO2S and a molecular weight of 331.31 g/mol. Its IUPAC name is methanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal.

Molecular Properties

Compound Namemethanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal
PubChem CID142404640
Molecular FormulaC12H14F5NO2S
Molecular Weight331.31 g/mol
Exact Mass331.07
IUPAC Namemethanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal
SMILESCCC(C=O)N(C)Sc1c(F)c(F)c(F)c(F)c1F.CO
InChIInChI=1S/C11H10F5NOS.CH4O/c1-3-5(4-18)17(2)19-11-9(15)7(13)6(12)8(14)10(11)16;1-2/h4-5H,3H2,1-2H3;2H,1H3
InChIKeyGKMIYMCSCLJMOT-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
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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Related Compounds

2-methoxy-2-methylpropane;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal
CID 142404785
2-[(2,3,4,5,6-pentafluorophenyl)sulfanyl-propylamino]acetyl chloride
CID 142404702
2-(3-fluoro-4-hydroxy-N-methylanilino)butanoic acid
CID 68527520
4-(dimethylamino)hex-2-enoic acid
CID 173288981
2-(2,4-difluorophenyl)butanal
CID 83828727
2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
CID 64916530
2-(4-bromo-2-fluorophenyl)butanal
CID 130820553
methoxymethylbenzene;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl chloride
CID 142404731
2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
CID 16773551
1-aminopropan-1-ol;N,N-dimethylmethanamine;formic acid
CID 174691520
(E,2R)-2,3-dimethylhex-3-enal
CID 88870284
(2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid
CID 97303906

Frequently Asked Questions

What is the IUPAC name of methanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal?
The IUPAC name of methanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal (CID 142404640) is methanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal.
What is the SMILES notation for methanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal?
The canonical SMILES for methanol;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.CO.
What is the InChIKey of methanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal?
The InChIKey is GKMIYMCSCLJMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5NOS.CH4O/c1-3-5(4-18)17(2)19-11-9(15)7(13)6(12)8(14)10(11)16;1-2/h4-5H,3H2,1-2H3;2H,1H3.
What are the key properties of methanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal?
methanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal has a molecular weight of 331.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanal is sourced from PubChem (CID 142404640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).