2-methyl-5-phenylsulfanylpentanal

C12H16OS — CID 79224004

IUPAC2-methyl-5-phenylsulfanylpentanal
SMILESCC(C=O)CCCSc1ccccc1
InChIInChI=1S/C12H16OS/c1-11(10-13)6-5-9-14-12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3
InChIKeyDJLNWRNLZOBFRH-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.39
Rot. Bonds6

About 2-methyl-5-phenylsulfanylpentanal

2-methyl-5-phenylsulfanylpentanal (PubChem CID 79224004) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-methyl-5-phenylsulfanylpentanal.

Molecular Properties

Compound Name2-methyl-5-phenylsulfanylpentanal
PubChem CID79224004
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-methyl-5-phenylsulfanylpentanal
SMILESCC(C=O)CCCSc1ccccc1
InChIInChI=1S/C12H16OS/c1-11(10-13)6-5-9-14-12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3
InChIKeyDJLNWRNLZOBFRH-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-phenylsulfanylhexan-3-ol
CID 79228840
4-bromohexylsulfanylbenzene
CID 79228576
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
2-methyl-6-oxo-6-phenylhexanal
CID 57034938
methyl 2-(4-phenylsulfanylbutanoylamino)propanoate
CID 60638193
N-(4-hydroxypentyl)-4-phenylsulfanylbutanamide
CID 107300336
2-(2-phenylsulfanylethyl)hex-5-enal
CID 102031686
nickel;octylsulfanylbenzene
CID 157277722
2-amino-6-phenylsulfanylhexanoic acid
CID 3724865
2-(3-phenylsulfanylpropyl)benzaldehyde
CID 164781654
4-methyl-6-phenylsulfanylhexan-3-one
CID 79228513
2-methylpentanal;phenol
CID 174274492

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenylsulfanylpentanal?
The IUPAC name of 2-methyl-5-phenylsulfanylpentanal (CID 79224004) is 2-methyl-5-phenylsulfanylpentanal.
What is the SMILES notation for 2-methyl-5-phenylsulfanylpentanal?
The canonical SMILES for 2-methyl-5-phenylsulfanylpentanal is CC(C=O)CCCSc1ccccc1.
What is the InChIKey of 2-methyl-5-phenylsulfanylpentanal?
The InChIKey is DJLNWRNLZOBFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-11(10-13)6-5-9-14-12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3.
What are the key properties of 2-methyl-5-phenylsulfanylpentanal?
2-methyl-5-phenylsulfanylpentanal has a molecular weight of 208.33 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenylsulfanylpentanal is sourced from PubChem (CID 79224004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).