(2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal

C16H20OS — CID 11129060

IUPAC(2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal
SMILESCC(C)=CC(C/C(C)=C/C=O)Sc1ccccc1
InChIInChI=1S/C16H20OS/c1-13(2)11-16(12-14(3)9-10-17)18-15-7-5-4-6-8-15/h4-11,16H,12H2,1-3H3/b14-9+
InChIKeyGQLLASJYSLETJA-NTEUORMPSA-N
MW260.40 g/mol
LogP4.65
Rot. Bonds6

About (2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal

(2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal (PubChem CID 11129060) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal
PubChem CID11129060
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name(2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal
SMILESCC(C)=CC(C/C(C)=C/C=O)Sc1ccccc1
InChIInChI=1S/C16H20OS/c1-13(2)11-16(12-14(3)9-10-17)18-15-7-5-4-6-8-15/h4-11,16H,12H2,1-3H3/b14-9+
InChIKeyGQLLASJYSLETJA-NTEUORMPSA-N
XLogP4.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 54.65
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene
CID 10531991
(E)-2-phenylsulfanylhex-4-enal
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1-ethoxy-1-phenylsulfanylpropan-2-one
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1-methoxy-1-phenylsulfanylpropan-2-one
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4-phenylsulfanylhept-6-en-2-one
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2-phenylsulfanylpropyl acetate
CID 15563434
(E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol
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methyl 3-phenylsulfanylbutanoate
CID 10750953
(2R,3S)-3-hydroxy-2-phenylsulfanylbutanal
CID 100919626
1-(methylamino)-1-phenylsulfanylpropan-2-one
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(2R,3R)-3-hydroxy-2-phenylsulfanylbutanal
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(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal?
The IUPAC name of (2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal (CID 11129060) is (2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal.
What is the SMILES notation for (2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal?
The canonical SMILES for (2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal is CC(C)=CC(C/C(C)=C/C=O)Sc1ccccc1.
What is the InChIKey of (2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal?
The InChIKey is GQLLASJYSLETJA-NTEUORMPSA-N. The full InChI is InChI=1S/C16H20OS/c1-13(2)11-16(12-14(3)9-10-17)18-15-7-5-4-6-8-15/h4-11,16H,12H2,1-3H3/b14-9+.
What are the key properties of (2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal?
(2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal has a molecular weight of 260.40 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-5-phenylsulfanylocta-2,6-dienal is sourced from PubChem (CID 11129060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).