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

C22H28O2S2 — CID 3008254

IUPAC4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2ccccc2)C(COCC2CCCCC2)C(=S)CC1=O
InChIInChI=1S/C22H28O2S2/c1-2-18-20(23)13-21(25)19(15-24-14-16-9-5-3-6-10-16)22(18)26-17-11-7-4-8-12-17/h4,7-8,11-12,16,19H,2-3,5-6,9-10,13-15H2,1H3
InChIKeyALILEFDVYPRQHG-UHFFFAOYSA-N
MW388.60 g/mol
LogP6.00
Rot. Bonds7

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

4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008254) has the molecular formula C22H28O2S2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008254
Molecular FormulaC22H28O2S2
Molecular Weight388.60 g/mol
Exact Mass388.15
IUPAC Name4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2ccccc2)C(COCC2CCCCC2)C(=S)CC1=O
InChIInChI=1S/C22H28O2S2/c1-2-18-20(23)13-21(25)19(15-24-14-16-9-5-3-6-10-16)22(18)26-17-11-7-4-8-12-17/h4,7-8,11-12,16,19H,2-3,5-6,9-10,13-15H2,1H3
InChIKeyALILEFDVYPRQHG-UHFFFAOYSA-N
XLogP6.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 56.00
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-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (CID 3008254) is 4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is CCC1=C(Sc2ccccc2)C(COCC2CCCCC2)C(=S)CC1=O.
What is the InChIKey of 4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is ALILEFDVYPRQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2S2/c1-2-18-20(23)13-21(25)19(15-24-14-16-9-5-3-6-10-16)22(18)26-17-11-7-4-8-12-17/h4,7-8,11-12,16,19H,2-3,5-6,9-10,13-15H2,1H3.
What are the key properties of 4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 388.60 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethoxymethyl)-2-ethyl-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).