3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one

C19H24O3S2 — CID 3008243

IUPAC3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2cc(C)cc(C)c2)C(COCCO)C(=S)CC1=O
InChIInChI=1S/C19H24O3S2/c1-4-15-17(21)10-18(23)16(11-22-6-5-20)19(15)24-14-8-12(2)7-13(3)9-14/h7-9,16,20H,4-6,10-11H2,1-3H3
InChIKeySHFBXNNIXVGYOT-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.03
Rot. Bonds7

About 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one

3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008243) has the molecular formula C19H24O3S2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008243
Molecular FormulaC19H24O3S2
Molecular Weight364.53 g/mol
Exact Mass364.12
IUPAC Name3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2cc(C)cc(C)c2)C(COCCO)C(=S)CC1=O
InChIInChI=1S/C19H24O3S2/c1-4-15-17(21)10-18(23)16(11-22-6-5-20)19(15)24-14-8-12(2)7-13(3)9-14/h7-9,16,20H,4-6,10-11H2,1-3H3
InChIKeySHFBXNNIXVGYOT-UHFFFAOYSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.03
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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Related Compounds

4-Benzyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008216
6-(2-Hydroxyethoxymethyl)-5-phenylsulfanyl-4-styryl-cyclohex-4-ene-1,3-dione
CID 3008220
6-(2-Hydroxyethoxymethyl)-5-phenylsulfanyl-4-vinyl-cyclohex-4-ene-1,3-dione
CID 3008221
6-(2-Hydroxyethoxymethyl)-4-methyl-5-(o-tolylsulfanyl)cyclohex-4-ene-1,3-dione
CID 3008222
6-(2-Hydroxyethoxymethyl)-4-methyl-5-(m-tolylsulfanyl)cyclohex-4-ene-1,3-dione
CID 3008224
5-(3-Ethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methyl-cyclohex-4-ene-1,3-dione
CID 3008225
5-(3-Tert-butylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methyl-cyclohex-4-ene-1,3-dione
CID 3008226
5-(3,5-Dimethylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methyl-cyclohex-4-ene-1,3-dione
CID 3008233
3-(3,5-Dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-methyl-5-thioxo-cyclohex-2-en-1-one
CID 3008235
5-(3-Acetylphenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methyl-cyclohex-4-ene-1,3-dione
CID 3008237
4-Allyl-6-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008239
2-Ethyl-4-(2-hydroxyethoxymethyl)-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008242

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one (CID 3008243) is 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one is CCC1=C(Sc2cc(C)cc(C)c2)C(COCCO)C(=S)CC1=O.
What is the InChIKey of 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is SHFBXNNIXVGYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3S2/c1-4-15-17(21)10-18(23)16(11-22-6-5-20)19(15)24-14-8-12(2)7-13(3)9-14/h7-9,16,20H,4-6,10-11H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one?
3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 364.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(2-hydroxyethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).