3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate

C20H36O4S2 — CID 59440731

IUPAC3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate
SMILESCCC(CC)(OC(=O)CS)C1CCC(C(CC)(CC)OC(=O)CS)CC1
InChIInChI=1S/C20H36O4S2/c1-5-19(6-2,23-17(21)13-25)15-9-11-16(12-10-15)20(7-3,8-4)24-18(22)14-26/h15-16,25-26H,5-14H2,1-4H3
InChIKeyDJOVIPDNXKHBBQ-UHFFFAOYSA-N
MW404.64 g/mol
LogP4.86
Rot. Bonds10

About 3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate

3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate (PubChem CID 59440731) has the molecular formula C20H36O4S2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate.

Molecular Properties

Compound Name3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate
PubChem CID59440731
Molecular FormulaC20H36O4S2
Molecular Weight404.64 g/mol
Exact Mass404.21
IUPAC Name3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate
SMILESCCC(CC)(OC(=O)CS)C1CCC(C(CC)(CC)OC(=O)CS)CC1
InChIInChI=1S/C20H36O4S2/c1-5-19(6-2,23-17(21)13-25)15-9-11-16(12-10-15)20(7-3,8-4)24-18(22)14-26/h15-16,25-26H,5-14H2,1-4H3
InChIKeyDJOVIPDNXKHBBQ-UHFFFAOYSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate
CID 58944345
2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
CID 168757919
[1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate
CID 59440695
2,2-dicyclopropylbutanoic acid
CID 139618787
3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate
CID 144783125
[3-ethyl-3-(2-sulfanylacetyl)oxypentyl] 2-sulfanylacetate
CID 59440727
2-cyclobutylethyl 2-sulfanylacetate
CID 106208012
3-cyclohexylpentan-3-yl 4-amino-2-ethyl-2,4-dimethylpentanoate
CID 123963982
3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate
CID 67522933
3-(1-amino-2-cyclopropylbutan-2-yl)oxypropan-1-ol
CID 103377473
[2-[3-(3,3-dimethylcycloheptyl)pentan-3-yloxy]-2-oxoethyl] 3,3-dimethylbutanoate
CID 91009340
bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate
CID 23337490

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate?
The IUPAC name of 3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate (CID 59440731) is 3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate.
What is the SMILES notation for 3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate?
The canonical SMILES for 3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate is CCC(CC)(OC(=O)CS)C1CCC(C(CC)(CC)OC(=O)CS)CC1.
What is the InChIKey of 3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate?
The InChIKey is DJOVIPDNXKHBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4S2/c1-5-19(6-2,23-17(21)13-25)15-9-11-16(12-10-15)20(7-3,8-4)24-18(22)14-26/h15-16,25-26H,5-14H2,1-4H3.
What are the key properties of 3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate?
3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate has a molecular weight of 404.64 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate is sourced from PubChem (CID 59440731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).