2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one

C23H24O2S2 — CID 3008257

IUPAC2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2ccccc2)C(COCc2ccc(C)cc2)C(=S)CC1=O
InChIInChI=1S/C23H24O2S2/c1-3-19-21(24)13-22(26)20(23(19)27-18-7-5-4-6-8-18)15-25-14-17-11-9-16(2)10-12-17/h4-12,20H,3,13-15H2,1-2H3
InChIKeyFWCWADJMHRDFKF-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.93
Rot. Bonds7

About 2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one

2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008257) has the molecular formula C23H24O2S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008257
Molecular FormulaC23H24O2S2
Molecular Weight396.58 g/mol
Exact Mass396.12
IUPAC Name2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2ccccc2)C(COCc2ccc(C)cc2)C(=S)CC1=O
InChIInChI=1S/C23H24O2S2/c1-3-19-21(24)13-22(26)20(23(19)27-18-7-5-4-6-8-18)15-25-14-17-11-9-16(2)10-12-17/h4-12,20H,3,13-15H2,1-2H3
InChIKeyFWCWADJMHRDFKF-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.93
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 2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (CID 3008257) is 2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is CCC1=C(Sc2ccccc2)C(COCc2ccc(C)cc2)C(=S)CC1=O.
What is the InChIKey of 2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is FWCWADJMHRDFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2S2/c1-3-19-21(24)13-22(26)20(23(19)27-18-7-5-4-6-8-18)15-25-14-17-11-9-16(2)10-12-17/h4-12,20H,3,13-15H2,1-2H3.
What are the key properties of 2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 396.58 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-methylphenyl)methoxymethyl]-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).