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

C18H22O2S2 — CID 3008260

IUPAC4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCOCC1C(=S)CC(=O)C(C(C)C)=C1Sc1ccccc1
InChIInChI=1S/C18H22O2S2/c1-4-20-11-14-16(21)10-15(19)17(12(2)3)18(14)22-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyPXOIEJBTQRGFKG-UHFFFAOYSA-N
MW334.51 g/mol
LogP4.68
Rot. Bonds6

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

4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008260) has the molecular formula C18H22O2S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008260
Molecular FormulaC18H22O2S2
Molecular Weight334.51 g/mol
Exact Mass334.11
IUPAC Name4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCOCC1C(=S)CC(=O)C(C(C)C)=C1Sc1ccccc1
InChIInChI=1S/C18H22O2S2/c1-4-20-11-14-16(21)10-15(19)17(12(2)3)18(14)22-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyPXOIEJBTQRGFKG-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.68
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)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one (CID 3008260) is 4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one is CCOCC1C(=S)CC(=O)C(C(C)C)=C1Sc1ccccc1.
What is the InChIKey of 4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is PXOIEJBTQRGFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S2/c1-4-20-11-14-16(21)10-15(19)17(12(2)3)18(14)22-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3.
What are the key properties of 4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one?
4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 334.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-3-phenylsulfanyl-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).