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

C18H22OS2 — CID 3008253

IUPAC2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2ccccc2)C(CC(C)C)C(=S)CC1=O
InChIInChI=1S/C18H22OS2/c1-4-14-16(19)11-17(20)15(10-12(2)3)18(14)21-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3
InChIKeyAVUCNNKFINCYBY-UHFFFAOYSA-N
MW318.51 g/mol
LogP5.45
Rot. Bonds5

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

2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008253) has the molecular formula C18H22OS2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008253
Molecular FormulaC18H22OS2
Molecular Weight318.51 g/mol
Exact Mass318.11
IUPAC Name2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2ccccc2)C(CC(C)C)C(=S)CC1=O
InChIInChI=1S/C18H22OS2/c1-4-14-16(19)11-17(20)15(10-12(2)3)18(14)21-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3
InChIKeyAVUCNNKFINCYBY-UHFFFAOYSA-N
XLogP5.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (CID 3008253) is 2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is CCC1=C(Sc2ccccc2)C(CC(C)C)C(=S)CC1=O.
What is the InChIKey of 2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is AVUCNNKFINCYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS2/c1-4-14-16(19)11-17(20)15(10-12(2)3)18(14)21-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3.
What are the key properties of 2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 318.51 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-methylpropyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).