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

C20H26O3S2 — CID 3008244

IUPAC3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCc1cc(C)cc(SC2=C(C(C)C)C(=O)CC(=S)C2COCCO)c1
InChIInChI=1S/C20H26O3S2/c1-12(2)19-17(22)10-18(24)16(11-23-6-5-21)20(19)25-15-8-13(3)7-14(4)9-15/h7-9,12,16,21H,5-6,10-11H2,1-4H3
InChIKeyVXCJHEFSDUPXFI-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.27
Rot. Bonds7

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

3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one (PubChem CID 3008244) has the molecular formula C20H26O3S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one
PubChem CID3008244
Molecular FormulaC20H26O3S2
Molecular Weight378.56 g/mol
Exact Mass378.13
IUPAC Name3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one
SMILESCc1cc(C)cc(SC2=C(C(C)C)C(=O)CC(=S)C2COCCO)c1
InChIInChI=1S/C20H26O3S2/c1-12(2)19-17(22)10-18(24)16(11-23-6-5-21)20(19)25-15-8-13(3)7-14(4)9-15/h7-9,12,16,21H,5-6,10-11H2,1-4H3
InChIKeyVXCJHEFSDUPXFI-UHFFFAOYSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.27
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 3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one?
The IUPAC name of 3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one (CID 3008244) is 3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one is Cc1cc(C)cc(SC2=C(C(C)C)C(=O)CC(=S)C2COCCO)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one?
The InChIKey is VXCJHEFSDUPXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S2/c1-12(2)19-17(22)10-18(24)16(11-23-6-5-21)20(19)25-15-8-13(3)7-14(4)9-15/h7-9,12,16,21H,5-6,10-11H2,1-4H3.
What are the key properties of 3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one?
3-(3,5-dimethylphenyl)sulfanyl-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one has a molecular weight of 378.56 g/mol, XLogP of 4.27, 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-4-(2-hydroxyethoxymethyl)-2-propan-2-yl-5-sulfanylidenecyclohex-2-en-1-one is sourced from PubChem (CID 3008244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).