2-(2-phenylsulfanylethyl)hex-5-enal

C14H18OS — CID 102031686

IUPAC2-(2-phenylsulfanylethyl)hex-5-enal
SMILESC=CCCC(C=O)CCSc1ccccc1
InChIInChI=1S/C14H18OS/c1-2-3-7-13(12-15)10-11-16-14-8-5-4-6-9-14/h2,4-6,8-9,12-13H,1,3,7,10-11H2
InChIKeyVYPWYYSFVDQLJN-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.95
Rot. Bonds8

About 2-(2-phenylsulfanylethyl)hex-5-enal

2-(2-phenylsulfanylethyl)hex-5-enal (PubChem CID 102031686) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethyl)hex-5-enal.

Molecular Properties

Compound Name2-(2-phenylsulfanylethyl)hex-5-enal
PubChem CID102031686
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name2-(2-phenylsulfanylethyl)hex-5-enal
SMILESC=CCCC(C=O)CCSc1ccccc1
InChIInChI=1S/C14H18OS/c1-2-3-7-13(12-15)10-11-16-14-8-5-4-6-9-14/h2,4-6,8-9,12-13H,1,3,7,10-11H2
InChIKeyVYPWYYSFVDQLJN-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-phenylsulfanylnon-8-ene-3,4-diol
CID 11108307
2-methyl-5-phenylsulfanylpentanal
CID 79224004
N-(2-phenylsulfanylethyl)prop-2-en-1-amine
CID 15314258
(3S,5E)-1-phenylsulfanylocta-5,7-dien-3-ol
CID 11402076
[(1S)-1-fluoropent-4-enyl]benzene
CID 69121356
1-phenyl-3-phenylsulfanylpropan-1-amine
CID 132891646
bis(4-but-3-enylsulfanylphenyl)methanone
CID 176793192
(2S)-2-phenylhex-5-enoic acid
CID 92982258
2-phenylsulfanylethanol;prop-2-enoic acid
CID 175060305
2-amino-4-phenylsulfanylbutanamide
CID 63033398
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
CID 14066485
(2S)-2-amino-4-phenylsulfanylbutan-1-ol
CID 57263408

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethyl)hex-5-enal?
The IUPAC name of 2-(2-phenylsulfanylethyl)hex-5-enal (CID 102031686) is 2-(2-phenylsulfanylethyl)hex-5-enal.
What is the SMILES notation for 2-(2-phenylsulfanylethyl)hex-5-enal?
The canonical SMILES for 2-(2-phenylsulfanylethyl)hex-5-enal is C=CCCC(C=O)CCSc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylethyl)hex-5-enal?
The InChIKey is VYPWYYSFVDQLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-2-3-7-13(12-15)10-11-16-14-8-5-4-6-9-14/h2,4-6,8-9,12-13H,1,3,7,10-11H2.
What are the key properties of 2-(2-phenylsulfanylethyl)hex-5-enal?
2-(2-phenylsulfanylethyl)hex-5-enal has a molecular weight of 234.36 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethyl)hex-5-enal is sourced from PubChem (CID 102031686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).