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

C23H24O2S2 — CID 3008259

IUPAC2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2ccccc2)C(COCCc2ccccc2)C(=S)CC1=O
InChIInChI=1S/C23H24O2S2/c1-2-19-21(24)15-22(26)20(23(19)27-18-11-7-4-8-12-18)16-25-14-13-17-9-5-3-6-10-17/h3-12,20H,2,13-16H2,1H3
InChIKeyXQACJMSYQKIBMV-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.66
Rot. Bonds8

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

2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008259) has the molecular formula C23H24O2S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008259
Molecular FormulaC23H24O2S2
Molecular Weight396.58 g/mol
Exact Mass396.12
IUPAC Name2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2ccccc2)C(COCCc2ccccc2)C(=S)CC1=O
InChIInChI=1S/C23H24O2S2/c1-2-19-21(24)15-22(26)20(23(19)27-18-11-7-4-8-12-18)16-25-14-13-17-9-5-3-6-10-17/h3-12,20H,2,13-16H2,1H3
InChIKeyXQACJMSYQKIBMV-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (CID 3008259) is 2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is CCC1=C(Sc2ccccc2)C(COCCc2ccccc2)C(=S)CC1=O.
What is the InChIKey of 2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is XQACJMSYQKIBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2S2/c1-2-19-21(24)15-22(26)20(23(19)27-18-11-7-4-8-12-18)16-25-14-13-17-9-5-3-6-10-17/h3-12,20H,2,13-16H2,1H3.
What are the key properties of 2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 396.58 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-phenylethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).