5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one

C25H31NO2S — CID 89283305

IUPAC5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(N)cc2)CC1=O
InChIInChI=1S/C25H31NO2S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(27)14-17(15-23(25)28)10-11-29-21-8-6-20(26)7-9-21/h6-9,12-13,17,27H,4-5,10-11,14-15,26H2,1-3H3
InChIKeyCVUKNSFTVRSDMN-UHFFFAOYSA-N
MW409.60 g/mol
LogP6.13
Rot. Bonds7

About 5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one

5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 89283305) has the molecular formula C25H31NO2S and a molecular weight of 409.60 g/mol. Its IUPAC name is 5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID89283305
Molecular FormulaC25H31NO2S
Molecular Weight409.60 g/mol
Exact Mass409.21
IUPAC Name5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(N)cc2)CC1=O
InChIInChI=1S/C25H31NO2S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(27)14-17(15-23(25)28)10-11-29-21-8-6-20(26)7-9-21/h6-9,12-13,17,27H,4-5,10-11,14-15,26H2,1-3H3
InChIKeyCVUKNSFTVRSDMN-UHFFFAOYSA-N
XLogP6.13
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one (CID 89283305) is 5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(N)cc2)CC1=O.
What is the InChIKey of 5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is CVUKNSFTVRSDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(27)14-17(15-23(25)28)10-11-29-21-8-6-20(26)7-9-21/h6-9,12-13,17,27H,4-5,10-11,14-15,26H2,1-3H3.
What are the key properties of 5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one?
5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 409.60 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 89283305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).