ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate

C20H28O3S — CID 13065130

IUPACethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(=O)C(Sc2ccc(CC(C)C)cc2)C1
InChIInChI=1S/C20H28O3S/c1-4-23-20(22)13-16-7-10-18(21)19(12-16)24-17-8-5-15(6-9-17)11-14(2)3/h5-6,8-9,14,16,19H,4,7,10-13H2,1-3H3
InChIKeySWKWXKSQCXLPEE-UHFFFAOYSA-N
MW348.51 g/mol
LogP4.67
Rot. Bonds7

About ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate

ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate (PubChem CID 13065130) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate
PubChem CID13065130
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Nameethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(=O)C(Sc2ccc(CC(C)C)cc2)C1
InChIInChI=1S/C20H28O3S/c1-4-23-20(22)13-16-7-10-18(21)19(12-16)24-17-8-5-15(6-9-17)11-14(2)3/h5-6,8-9,14,16,19H,4,7,10-13H2,1-3H3
InChIKeySWKWXKSQCXLPEE-UHFFFAOYSA-N
XLogP4.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate?
The IUPAC name of ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate (CID 13065130) is ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate is CCOC(=O)CC1CCC(=O)C(Sc2ccc(CC(C)C)cc2)C1.
What is the InChIKey of ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate?
The InChIKey is SWKWXKSQCXLPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S/c1-4-23-20(22)13-16-7-10-18(21)19(12-16)24-17-8-5-15(6-9-17)11-14(2)3/h5-6,8-9,14,16,19H,4,7,10-13H2,1-3H3.
What are the key properties of ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate?
ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate has a molecular weight of 348.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(2-methylpropyl)phenyl]sulfanyl-4-oxocyclohexyl]acetate is sourced from PubChem (CID 13065130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).