cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate

C16H26O4S2 — CID 154117356

IUPACcyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate
SMILESO=C(CSSCC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C16H26O4S2/c17-15(19-13-7-3-1-4-8-13)11-21-22-12-16(18)20-14-9-5-2-6-10-14/h13-14H,1-12H2
InChIKeyOWIKBHWGCPCFHM-UHFFFAOYSA-N
MW346.51 g/mol
LogP4.12
Rot. Bonds7

About cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate

cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate (PubChem CID 154117356) has the molecular formula C16H26O4S2 and a molecular weight of 346.51 g/mol. Its IUPAC name is cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate
PubChem CID154117356
Molecular FormulaC16H26O4S2
Molecular Weight346.51 g/mol
Exact Mass346.13
IUPAC Namecyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate
SMILESO=C(CSSCC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C16H26O4S2/c17-15(19-13-7-3-1-4-8-13)11-21-22-12-16(18)20-14-9-5-2-6-10-14/h13-14H,1-12H2
InChIKeyOWIKBHWGCPCFHM-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]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 cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate (CID 154117356) is cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate is O=C(CSSCC(=O)OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate?
The InChIKey is OWIKBHWGCPCFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S2/c17-15(19-13-7-3-1-4-8-13)11-21-22-12-16(18)20-14-9-5-2-6-10-14/h13-14H,1-12H2.
What are the key properties of cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate?
cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate has a molecular weight of 346.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate is sourced from PubChem (CID 154117356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).