acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane

C21H36FNO2S — CID 144942787

IUPACacetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane
SMILESC#C.C#C.CC.CC.CC(C)C.O=CCC(NSO)c1ccccc1F
InChIInChI=1S/C9H10FNO2S.C4H10.2C2H6.2C2H2/c10-8-4-2-1-3-7(8)9(5-6-12)11-14-13;1-4(2)3;4*1-2/h1-4,6,9,11,13H,5H2;4H,1-3H3;2*1-2H3;2*1-2H
InChIKeyHSLYTGGFNNLPRQ-UHFFFAOYSA-N
MW385.59 g/mol
LogP6.38
Rot. Bonds5

About acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane

acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane (PubChem CID 144942787) has the molecular formula C21H36FNO2S and a molecular weight of 385.59 g/mol. Its IUPAC name is acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane.

Molecular Properties

Compound Nameacetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane
PubChem CID144942787
Molecular FormulaC21H36FNO2S
Molecular Weight385.59 g/mol
Exact Mass385.25
IUPAC Nameacetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane
SMILESC#C.C#C.CC.CC.CC(C)C.O=CCC(NSO)c1ccccc1F
InChIInChI=1S/C9H10FNO2S.C4H10.2C2H6.2C2H2/c10-8-4-2-1-3-7(8)9(5-6-12)11-14-13;1-4(2)3;4*1-2/h1-4,6,9,11,13H,5H2;4H,1-3H3;2*1-2H3;2*1-2H
InChIKeyHSLYTGGFNNLPRQ-UHFFFAOYSA-N
XLogP6.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-3-(2-fluorophenyl)propanal
CID 105434362
1-(2-fluorophenyl)-N-methyl-2-methylsulfanylethanamine
CID 62692362
2-[1-(2-fluorophenyl)but-3-enylamino]ethanol
CID 115755860
3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal
CID 117302958
3-(2-fluorophenyl)-4-(hexylamino)butanal
CID 170080548
N-fluoro-1-(2-fluorophenyl)propan-1-amine
CID 175319126
(2R,3R)-2-fluoro-3-(2-fluorophenyl)butanal
CID 141407367
[1-(2-fluorophenyl)-2-propan-2-yloxyethyl]hydrazine
CID 105216958
[1-(2-fluorophenyl)-3-methylbutyl]hydrazine
CID 105198906
1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine
CID 143236247
2-[1-(2-fluorophenyl)propylamino]-2-methylpropanamide
CID 112676964
N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine
CID 115891033

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane?
The IUPAC name of acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane (CID 144942787) is acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane.
What is the SMILES notation for acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane?
The canonical SMILES for acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane is C#C.C#C.CC.CC.CC(C)C.O=CCC(NSO)c1ccccc1F.
What is the InChIKey of acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane?
The InChIKey is HSLYTGGFNNLPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2S.C4H10.2C2H6.2C2H2/c10-8-4-2-1-3-7(8)9(5-6-12)11-14-13;1-4(2)3;4*1-2/h1-4,6,9,11,13H,5H2;4H,1-3H3;2*1-2H3;2*1-2H.
What are the key properties of acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane?
acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane has a molecular weight of 385.59 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;3-(2-fluorophenyl)-3-(hydroxysulfanylamino)propanal;2-methylpropane is sourced from PubChem (CID 144942787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).