cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate

C20H34O4S2 — CID 20518022

IUPACcyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate
SMILESCCC(SSC(CC)C(=O)OC1CCCCC1)C(=O)OC1CCCCC1
InChIInChI=1S/C20H34O4S2/c1-3-17(19(21)23-15-11-7-5-8-12-15)25-26-18(4-2)20(22)24-16-13-9-6-10-14-16/h15-18H,3-14H2,1-2H3
InChIKeyXURVOJWIEHSSEA-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.68
Rot. Bonds9

About cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate

cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate (PubChem CID 20518022) has the molecular formula C20H34O4S2 and a molecular weight of 402.62 g/mol. Its IUPAC name is cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate.

Molecular Properties

Compound Namecyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate
PubChem CID20518022
Molecular FormulaC20H34O4S2
Molecular Weight402.62 g/mol
Exact Mass402.19
IUPAC Namecyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate
SMILESCCC(SSC(CC)C(=O)OC1CCCCC1)C(=O)OC1CCCCC1
InChIInChI=1S/C20H34O4S2/c1-3-17(19(21)23-15-11-7-5-8-12-15)25-26-18(4-2)20(22)24-16-13-9-6-10-14-16/h15-18H,3-14H2,1-2H3
InChIKeyXURVOJWIEHSSEA-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate?
The IUPAC name of cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate (CID 20518022) is cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate.
What is the SMILES notation for cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate?
The canonical SMILES for cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate is CCC(SSC(CC)C(=O)OC1CCCCC1)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate?
The InChIKey is XURVOJWIEHSSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S2/c1-3-17(19(21)23-15-11-7-5-8-12-15)25-26-18(4-2)20(22)24-16-13-9-6-10-14-16/h15-18H,3-14H2,1-2H3.
What are the key properties of cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate?
cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate has a molecular weight of 402.62 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(1-cyclohexyloxy-1-oxobutan-2-yl)disulfanyl]butanoate is sourced from PubChem (CID 20518022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).