2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane

C18H40O3S — CID 169429649

IUPAC2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane
SMILESCCCC(C)C=O.CCC[C@@H](C)CO.CCC[C@H](C)C=O.S
InChIInChI=1S/C6H14O.2C6H12O.H2S/c3*1-3-4-6(2)5-7;/h6-7H,3-5H2,1-2H3;2*5-6H,3-4H2,1-2H3;1H2/t2*6-;;/m10../s1
InChIKeyRTNLZTXFMFCVOA-MWAZYUBFSA-N
MW336.58 g/mol
LogP4.77
Rot. Bonds9

About 2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane

2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane (PubChem CID 169429649) has the molecular formula C18H40O3S and a molecular weight of 336.58 g/mol. Its IUPAC name is 2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane.

Molecular Properties

Compound Name2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane
PubChem CID169429649
Molecular FormulaC18H40O3S
Molecular Weight336.58 g/mol
Exact Mass336.27
IUPAC Name2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane
SMILESCCCC(C)C=O.CCC[C@@H](C)CO.CCC[C@H](C)C=O.S
InChIInChI=1S/C6H14O.2C6H12O.H2S/c3*1-3-4-6(2)5-7;/h6-7H,3-5H2,1-2H3;2*5-6H,3-4H2,1-2H3;1H2/t2*6-;;/m10../s1
InChIKeyRTNLZTXFMFCVOA-MWAZYUBFSA-N
XLogP4.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butanal, reaction products with 2-ethyl-1-hexanol and 2-methylpropanal
CID 90659610
Hexanal;hexan-1-ol;2-methylpentan-1-ol
CID 88814988
Hexanal;hexan-1-ol;4-methylpentan-1-ol
CID 88814990
(2R,3R,4S)-5-hydroxy-2,3,4-trimethylpentanal
CID 88931875
(2S,3R,4S)-5-hydroxy-2,3,4-trimethylpentanal
CID 90138718
5-Hydroxy-2,2,4-trimethylpentanal
CID 91088548
2-Ethylhexanal;2-ethylhexan-1-ol
CID 130277430
methane;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane
CID 157792891
4-Methylpentanal;4-methylpentan-1-ol
CID 159995438
CID 162211160
CID 162211160
(2R,3S,4S)-5-hydroxy-2,3,4-trimethylpentanal
CID 168819405
(2R)-2-methylpentanal;(2R)-2-methylpentan-1-ol
CID 169425756

Frequently Asked Questions

What is the IUPAC name of 2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane?
The IUPAC name of 2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane (CID 169429649) is 2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane.
What is the SMILES notation for 2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane?
The canonical SMILES for 2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane is CCCC(C)C=O.CCC[C@@H](C)CO.CCC[C@H](C)C=O.S.
What is the InChIKey of 2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane?
The InChIKey is RTNLZTXFMFCVOA-MWAZYUBFSA-N. The full InChI is InChI=1S/C6H14O.2C6H12O.H2S/c3*1-3-4-6(2)5-7;/h6-7H,3-5H2,1-2H3;2*5-6H,3-4H2,1-2H3;1H2/t2*6-;;/m10../s1.
What are the key properties of 2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane?
2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane has a molecular weight of 336.58 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane is sourced from PubChem (CID 169429649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).