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

C19H24O2S2 — CID 3008251

IUPAC3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCOCC1C(=S)CC(=O)C(CC)=C1Sc1cc(C)cc(C)c1
InChIInChI=1S/C19H24O2S2/c1-5-15-17(20)10-18(22)16(11-21-6-2)19(15)23-14-8-12(3)7-13(4)9-14/h7-9,16H,5-6,10-11H2,1-4H3
InChIKeyLKBNUYVOLQRNCN-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.06
Rot. Bonds6

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

3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008251) has the molecular formula C19H24O2S2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008251
Molecular FormulaC19H24O2S2
Molecular Weight348.53 g/mol
Exact Mass348.12
IUPAC Name3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCOCC1C(=S)CC(=O)C(CC)=C1Sc1cc(C)cc(C)c1
InChIInChI=1S/C19H24O2S2/c1-5-15-17(20)10-18(22)16(11-21-6-2)19(15)23-14-8-12(3)7-13(4)9-14/h7-9,16H,5-6,10-11H2,1-4H3
InChIKeyLKBNUYVOLQRNCN-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.06
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 3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one (CID 3008251) is 3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one is CCOCC1C(=S)CC(=O)C(CC)=C1Sc1cc(C)cc(C)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is LKBNUYVOLQRNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S2/c1-5-15-17(20)10-18(22)16(11-21-6-2)19(15)23-14-8-12(3)7-13(4)9-14/h7-9,16H,5-6,10-11H2,1-4H3.
What are the key properties of 3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one?
3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 348.53 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)sulfanyl-4-(ethoxymethyl)-2-ethyl-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).