(E)-2-phenylsulfanylhex-4-enal

C12H14OS — CID 12764507

IUPAC(E)-2-phenylsulfanylhex-4-enal
SMILESC/C=C/CC(C=O)Sc1ccccc1
InChIInChI=1S/C12H14OS/c1-2-3-7-12(10-13)14-11-8-5-4-6-9-11/h2-6,8-10,12H,7H2,1H3/b3-2+
InChIKeyDZZODWIRQYUEHL-NSCUHMNNSA-N
MW206.31 g/mol
LogP3.31
Rot. Bonds5

About (E)-2-phenylsulfanylhex-4-enal

(E)-2-phenylsulfanylhex-4-enal (PubChem CID 12764507) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is (E)-2-phenylsulfanylhex-4-enal.

Molecular Properties

Compound Name(E)-2-phenylsulfanylhex-4-enal
PubChem CID12764507
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name(E)-2-phenylsulfanylhex-4-enal
SMILESC/C=C/CC(C=O)Sc1ccccc1
InChIInChI=1S/C12H14OS/c1-2-3-7-12(10-13)14-11-8-5-4-6-9-11/h2-6,8-10,12H,7H2,1H3/b3-2+
InChIKeyDZZODWIRQYUEHL-NSCUHMNNSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.31
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

[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene
CID 10632029
(E,3R)-3-phenylhept-5-enal
CID 102328928
pent-3-en-2-ylsulfanylbenzene
CID 71350028
(2R,3S)-3-hydroxy-2-phenylsulfanylbutanal
CID 100919626
(2R,3R)-3-hydroxy-2-phenylsulfanylbutanal
CID 100919627
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
(2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal
CID 11129060
(Z)-3-phenylhept-5-en-2-one
CID 5363833
(E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol
CID 11470099
ethane;(E)-2-(2-oxoethyl)hex-4-enoic acid;toluene
CID 143876602
[(E)-but-2-enyl]-triphenylphosphanium iodide
CID 19366382
(2S)-2-benzylsulfanylbutanal
CID 102216800

Frequently Asked Questions

What is the IUPAC name of (E)-2-phenylsulfanylhex-4-enal?
The IUPAC name of (E)-2-phenylsulfanylhex-4-enal (CID 12764507) is (E)-2-phenylsulfanylhex-4-enal.
What is the SMILES notation for (E)-2-phenylsulfanylhex-4-enal?
The canonical SMILES for (E)-2-phenylsulfanylhex-4-enal is C/C=C/CC(C=O)Sc1ccccc1.
What is the InChIKey of (E)-2-phenylsulfanylhex-4-enal?
The InChIKey is DZZODWIRQYUEHL-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14OS/c1-2-3-7-12(10-13)14-11-8-5-4-6-9-11/h2-6,8-10,12H,7H2,1H3/b3-2+.
What are the key properties of (E)-2-phenylsulfanylhex-4-enal?
(E)-2-phenylsulfanylhex-4-enal has a molecular weight of 206.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenylsulfanylhex-4-enal is sourced from PubChem (CID 12764507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).