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

C24H26O2S2 — CID 3008256

IUPAC3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2cc(C)cc(C)c2)C(COCc2ccccc2)C(=S)CC1=O
InChIInChI=1S/C24H26O2S2/c1-4-20-22(25)13-23(27)21(15-26-14-18-8-6-5-7-9-18)24(20)28-19-11-16(2)10-17(3)12-19/h5-12,21H,4,13-15H2,1-3H3
InChIKeyGTQVUYKFBGWPPP-UHFFFAOYSA-N
MW410.60 g/mol
LogP6.24
Rot. Bonds7

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

3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008256) has the molecular formula C24H26O2S2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008256
Molecular FormulaC24H26O2S2
Molecular Weight410.60 g/mol
Exact Mass410.14
IUPAC Name3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one
SMILESCCC1=C(Sc2cc(C)cc(C)c2)C(COCc2ccccc2)C(=S)CC1=O
InChIInChI=1S/C24H26O2S2/c1-4-20-22(25)13-23(27)21(15-26-14-18-8-6-5-7-9-18)24(20)28-19-11-16(2)10-17(3)12-19/h5-12,21H,4,13-15H2,1-3H3
InChIKeyGTQVUYKFBGWPPP-UHFFFAOYSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.24
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-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one (CID 3008256) is 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one is CCC1=C(Sc2cc(C)cc(C)c2)C(COCc2ccccc2)C(=S)CC1=O.
What is the InChIKey of 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is GTQVUYKFBGWPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2S2/c1-4-20-22(25)13-23(27)21(15-26-14-18-8-6-5-7-9-18)24(20)28-19-11-16(2)10-17(3)12-19/h5-12,21H,4,13-15H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one?
3-(3,5-dimethylphenyl)sulfanyl-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 410.60 g/mol, XLogP of 6.24, 7 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-2-ethyl-4-(phenylmethoxymethyl)-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).