6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal

C16H20OS2 — CID 71379096

IUPAC6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal
SMILESCSC(=CC=O)C(=CC(C)(C)C)Sc1ccccc1
InChIInChI=1S/C16H20OS2/c1-16(2,3)12-15(14(18-4)10-11-17)19-13-8-6-5-7-9-13/h5-12H,1-4H3
InChIKeyNLCWSYWUCMGJGY-UHFFFAOYSA-N
MW292.47 g/mol
LogP5.15
Rot. Bonds5

About 6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal

6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal (PubChem CID 71379096) has the molecular formula C16H20OS2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal
PubChem CID71379096
Molecular FormulaC16H20OS2
Molecular Weight292.47 g/mol
Exact Mass292.10
IUPAC Name6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal
SMILESCSC(=CC=O)C(=CC(C)(C)C)Sc1ccccc1
InChIInChI=1S/C16H20OS2/c1-16(2,3)12-15(14(18-4)10-11-17)19-13-8-6-5-7-9-13/h5-12H,1-4H3
InChIKeyNLCWSYWUCMGJGY-UHFFFAOYSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal (CID 71379096) is 6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal is CSC(=CC=O)C(=CC(C)(C)C)Sc1ccccc1.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal?
The InChIKey is NLCWSYWUCMGJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS2/c1-16(2,3)12-15(14(18-4)10-11-17)19-13-8-6-5-7-9-13/h5-12H,1-4H3.
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal?
6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal has a molecular weight of 292.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal is sourced from PubChem (CID 71379096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).