(2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal

C21H22OS2 — CID 11187369

IUPAC(2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal
SMILESCC(C)(C)/C=C(Sc1ccccc1)/C(=C/C=O)Sc1ccccc1
InChIInChI=1S/C21H22OS2/c1-21(2,3)16-20(24-18-12-8-5-9-13-18)19(14-15-22)23-17-10-6-4-7-11-17/h4-16H,1-3H3/b19-14-,20-16-
InChIKeyGNYYLRSVDPTURC-BJPYRWADSA-N
MW354.54 g/mol
LogP6.58
Rot. Bonds6

About (2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal

(2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal (PubChem CID 11187369) has the molecular formula C21H22OS2 and a molecular weight of 354.54 g/mol. Its IUPAC name is (2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal
PubChem CID11187369
Molecular FormulaC21H22OS2
Molecular Weight354.54 g/mol
Exact Mass354.11
IUPAC Name(2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal
SMILESCC(C)(C)/C=C(Sc1ccccc1)/C(=C/C=O)Sc1ccccc1
InChIInChI=1S/C21H22OS2/c1-21(2,3)16-20(24-18-12-8-5-9-13-18)19(14-15-22)23-17-10-6-4-7-11-17/h4-16H,1-3H3/b19-14-,20-16-
InChIKeyGNYYLRSVDPTURC-BJPYRWADSA-N
XLogP6.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 56.58
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 (2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal?
The IUPAC name of (2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal (CID 11187369) is (2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal.
What is the SMILES notation for (2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal?
The canonical SMILES for (2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal is CC(C)(C)/C=C(Sc1ccccc1)/C(=C/C=O)Sc1ccccc1.
What is the InChIKey of (2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal?
The InChIKey is GNYYLRSVDPTURC-BJPYRWADSA-N. The full InChI is InChI=1S/C21H22OS2/c1-21(2,3)16-20(24-18-12-8-5-9-13-18)19(14-15-22)23-17-10-6-4-7-11-17/h4-16H,1-3H3/b19-14-,20-16-.
What are the key properties of (2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal?
(2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal has a molecular weight of 354.54 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-6,6-dimethyl-3,4-bis(phenylsulfanyl)hepta-2,4-dienal is sourced from PubChem (CID 11187369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).