2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid

C18H24O4S — CID 4537121

IUPAC2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(C(=O)CC(SC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C18H24O4S/c1-2-22-14-10-8-13(9-11-14)16(19)12-17(18(20)21)23-15-6-4-3-5-7-15/h8-11,15,17H,2-7,12H2,1H3,(H,20,21)
InChIKeyINHUZLKXQZRMLW-UHFFFAOYSA-N
MW336.45 g/mol
LogP4.18
Rot. Bonds8

About 2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid

2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid (PubChem CID 4537121) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid
PubChem CID4537121
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(C(=O)CC(SC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C18H24O4S/c1-2-22-14-10-8-13(9-11-14)16(19)12-17(18(20)21)23-15-6-4-3-5-7-15/h8-11,15,17H,2-7,12H2,1H3,(H,20,21)
InChIKeyINHUZLKXQZRMLW-UHFFFAOYSA-N
XLogP4.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid (CID 4537121) is 2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid is CCOc1ccc(C(=O)CC(SC2CCCCC2)C(=O)O)cc1.
What is the InChIKey of 2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The InChIKey is INHUZLKXQZRMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4S/c1-2-22-14-10-8-13(9-11-14)16(19)12-17(18(20)21)23-15-6-4-3-5-7-15/h8-11,15,17H,2-7,12H2,1H3,(H,20,21).
What are the key properties of 2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid has a molecular weight of 336.45 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-4-(4-ethoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 4537121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).