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

C17H20O3S2 — CID 3008242

IUPAC2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2ccccc2)C(COCCO)C(=S)CC1=O
InChIInChI=1S/C17H20O3S2/c1-2-13-15(19)10-16(21)14(11-20-9-8-18)17(13)22-12-6-4-3-5-7-12/h3-7,14,18H,2,8-11H2,1H3
InChIKeyLIRXOLSEHNAEPN-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.41
Rot. Bonds7

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

2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008242) has the molecular formula C17H20O3S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008242
Molecular FormulaC17H20O3S2
Molecular Weight336.48 g/mol
Exact Mass336.09
IUPAC Name2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2ccccc2)C(COCCO)C(=S)CC1=O
InChIInChI=1S/C17H20O3S2/c1-2-13-15(19)10-16(21)14(11-20-9-8-18)17(13)22-12-6-4-3-5-7-12/h3-7,14,18H,2,8-11H2,1H3
InChIKeyLIRXOLSEHNAEPN-UHFFFAOYSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one (CID 3008242) is 2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is CCC1=C(Sc2ccccc2)C(COCCO)C(=S)CC1=O.
What is the InChIKey of 2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is LIRXOLSEHNAEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S2/c1-2-13-15(19)10-16(21)14(11-20-9-8-18)17(13)22-12-6-4-3-5-7-12/h3-7,14,18H,2,8-11H2,1H3.
What are the key properties of 2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one?
2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 336.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).