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

C22H21ClO2S2 — CID 3008258

IUPAC4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2ccccc2)C(COCc2ccc(Cl)cc2)C(=S)CC1=O
InChIInChI=1S/C22H21ClO2S2/c1-2-18-20(24)12-21(26)19(22(18)27-17-6-4-3-5-7-17)14-25-13-15-8-10-16(23)11-9-15/h3-11,19H,2,12-14H2,1H3
InChIKeyMDWBMZTXKFDFNZ-UHFFFAOYSA-N
MW417.00 g/mol
LogP6.27
Rot. Bonds7

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

4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008258) has the molecular formula C22H21ClO2S2 and a molecular weight of 417.00 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008258
Molecular FormulaC22H21ClO2S2
Molecular Weight417.00 g/mol
Exact Mass416.07
IUPAC Name4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2ccccc2)C(COCc2ccc(Cl)cc2)C(=S)CC1=O
InChIInChI=1S/C22H21ClO2S2/c1-2-18-20(24)12-21(26)19(22(18)27-17-6-4-3-5-7-17)14-25-13-15-8-10-16(23)11-9-15/h3-11,19H,2,12-14H2,1H3
InChIKeyMDWBMZTXKFDFNZ-UHFFFAOYSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.00
LogP ≤ 56.27
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-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (CID 3008258) is 4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is CCC1=C(Sc2ccccc2)C(COCc2ccc(Cl)cc2)C(=S)CC1=O.
What is the InChIKey of 4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is MDWBMZTXKFDFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO2S2/c1-2-18-20(24)12-21(26)19(22(18)27-17-6-4-3-5-7-17)14-25-13-15-8-10-16(23)11-9-15/h3-11,19H,2,12-14H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 417.00 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).