cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate

C16H26O4S — CID 88519340

IUPACcyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate
SMILESO=C(CC(O)C(=O)OC1CCCCC1)SC1CCCCC1
InChIInChI=1S/C16H26O4S/c17-14(16(19)20-12-7-3-1-4-8-12)11-15(18)21-13-9-5-2-6-10-13/h12-14,17H,1-11H2
InChIKeyZSIASOWKFCEGHJ-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.21
Rot. Bonds5

About cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate

cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate (PubChem CID 88519340) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Namecyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate
PubChem CID88519340
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Namecyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate
SMILESO=C(CC(O)C(=O)OC1CCCCC1)SC1CCCCC1
InChIInChI=1S/C16H26O4S/c17-14(16(19)20-12-7-3-1-4-8-12)11-15(18)21-13-9-5-2-6-10-13/h12-14,17H,1-11H2
InChIKeyZSIASOWKFCEGHJ-UHFFFAOYSA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

cycloheptyl (2S)-4-amino-2-hydroxybutanoate
CID 107837588
cyclobutyl 2,3-dihydroxypropanoate
CID 141365540
S-cyclohexyl 3-sulfanylbutanethioate
CID 87474709
1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate
CID 139675890
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
cyclohexyl 2,4-diamino-4-oxobutanoate
CID 22005850
cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate
CID 166679999
dicyclohexyl 2-aminobutanedioate chloride
CID 53312802
cyclopentyl (2S)-2-amino-2-cyclopropylacetate
CID 94554301
cycloheptyl 3-amino-2-methylpropanoate
CID 62668819
cyclopentyl 2-amino-3-hydroxypropanoate
CID 61279213
[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]azanium
CID 86325429

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate?
The IUPAC name of cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate (CID 88519340) is cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate?
The canonical SMILES for cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate is O=C(CC(O)C(=O)OC1CCCCC1)SC1CCCCC1.
What is the InChIKey of cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate?
The InChIKey is ZSIASOWKFCEGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S/c17-14(16(19)20-12-7-3-1-4-8-12)11-15(18)21-13-9-5-2-6-10-13/h12-14,17H,1-11H2.
What are the key properties of cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate?
cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate has a molecular weight of 314.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 88519340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).