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

C18H20O2S2 — CID 3008262

IUPAC2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCOCC1C(=S)CC(=O)C(C2CC2)=C1Sc1ccccc1
InChIInChI=1S/C18H20O2S2/c1-2-20-11-14-16(21)10-15(19)17(12-8-9-12)18(14)22-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3
InChIKeyHJXKVHAWNXOYFQ-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.44
Rot. Bonds6

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

2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008262) has the molecular formula C18H20O2S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008262
Molecular FormulaC18H20O2S2
Molecular Weight332.49 g/mol
Exact Mass332.09
IUPAC Name2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCOCC1C(=S)CC(=O)C(C2CC2)=C1Sc1ccccc1
InChIInChI=1S/C18H20O2S2/c1-2-20-11-14-16(21)10-15(19)17(12-8-9-12)18(14)22-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3
InChIKeyHJXKVHAWNXOYFQ-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.44
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-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (CID 3008262) is 2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is CCOCC1C(=S)CC(=O)C(C2CC2)=C1Sc1ccccc1.
What is the InChIKey of 2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is HJXKVHAWNXOYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S2/c1-2-20-11-14-16(21)10-15(19)17(12-8-9-12)18(14)22-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3.
What are the key properties of 2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 332.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(ethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).