(3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one

C14H16O3S2 — CID 143385446

IUPAC(3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one
SMILESCS/C(=C\C=C\C(C)=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H16O3S2/c1-11(15)6-4-9-14(18-2)12-7-5-8-13(10-12)19(3,16)17/h4-10H,1-3H3/b6-4+,14-9-
InChIKeyPKZWYGVLIKWVAI-YFZWXOIXSA-N
MW296.41 g/mol
LogP2.94
Rot. Bonds5

About (3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one

(3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one (PubChem CID 143385446) has the molecular formula C14H16O3S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one
PubChem CID143385446
Molecular FormulaC14H16O3S2
Molecular Weight296.41 g/mol
Exact Mass296.05
IUPAC Name(3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one
SMILESCS/C(=C\C=C\C(C)=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H16O3S2/c1-11(15)6-4-9-14(18-2)12-7-5-8-13(10-12)19(3,16)17/h4-10H,1-3H3/b6-4+,14-9-
InChIKeyPKZWYGVLIKWVAI-YFZWXOIXSA-N
XLogP2.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one?
The IUPAC name of (3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one (CID 143385446) is (3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one?
The canonical SMILES for (3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one is CS/C(=C\C=C\C(C)=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one?
The InChIKey is PKZWYGVLIKWVAI-YFZWXOIXSA-N. The full InChI is InChI=1S/C14H16O3S2/c1-11(15)6-4-9-14(18-2)12-7-5-8-13(10-12)19(3,16)17/h4-10H,1-3H3/b6-4+,14-9-.
What are the key properties of (3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one?
(3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one has a molecular weight of 296.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-methylsulfanyl-6-(3-methylsulfonylphenyl)hexa-3,5-dien-2-one is sourced from PubChem (CID 143385446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).