4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one

C17H20O2S2 — CID 3008285

IUPAC4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCOCC1C(=S)CC(=O)C(CC)=C1Sc1ccccc1
InChIInChI=1S/C17H20O2S2/c1-3-13-15(18)10-16(20)14(11-19-4-2)17(13)21-12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeyAPAOABBJQMQZNC-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.44
Rot. Bonds6

About 4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one

4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008285) has the molecular formula C17H20O2S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008285
Molecular FormulaC17H20O2S2
Molecular Weight320.48 g/mol
Exact Mass320.09
IUPAC Name4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCOCC1C(=S)CC(=O)C(CC)=C1Sc1ccccc1
InChIInChI=1S/C17H20O2S2/c1-3-13-15(18)10-16(20)14(11-19-4-2)17(13)21-12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeyAPAOABBJQMQZNC-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (CID 3008285) is 4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is CCOCC1C(=S)CC(=O)C(CC)=C1Sc1ccccc1.
What is the InChIKey of 4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is APAOABBJQMQZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S2/c1-3-13-15(18)10-16(20)14(11-19-4-2)17(13)21-12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3.
What are the key properties of 4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 320.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).