3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate

C22H40O4S2 — CID 59440690

IUPAC3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate
SMILESCCC(CC)(OC(=O)CSC)C1CCC(C(CC)(CC)OC(=O)CSC)CC1
InChIInChI=1S/C22H40O4S2/c1-7-21(8-2,25-19(23)15-27-5)17-11-13-18(14-12-17)22(9-3,10-4)26-20(24)16-28-6/h17-18H,7-16H2,1-6H3
InChIKeyDDKDXSYJLYRZBE-UHFFFAOYSA-N
MW432.69 g/mol
LogP5.72
Rot. Bonds12

About 3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate

3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate (PubChem CID 59440690) has the molecular formula C22H40O4S2 and a molecular weight of 432.69 g/mol. Its IUPAC name is 3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate.

Molecular Properties

Compound Name3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate
PubChem CID59440690
Molecular FormulaC22H40O4S2
Molecular Weight432.69 g/mol
Exact Mass432.24
IUPAC Name3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate
SMILESCCC(CC)(OC(=O)CSC)C1CCC(C(CC)(CC)OC(=O)CSC)CC1
InChIInChI=1S/C22H40O4S2/c1-7-21(8-2,25-19(23)15-27-5)17-11-13-18(14-12-17)22(9-3,10-4)26-20(24)16-28-6/h17-18H,7-16H2,1-6H3
InChIKeyDDKDXSYJLYRZBE-UHFFFAOYSA-N
XLogP5.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate?
The IUPAC name of 3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate (CID 59440690) is 3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate.
What is the SMILES notation for 3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate?
The canonical SMILES for 3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate is CCC(CC)(OC(=O)CSC)C1CCC(C(CC)(CC)OC(=O)CSC)CC1.
What is the InChIKey of 3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate?
The InChIKey is DDKDXSYJLYRZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4S2/c1-7-21(8-2,25-19(23)15-27-5)17-11-13-18(14-12-17)22(9-3,10-4)26-20(24)16-28-6/h17-18H,7-16H2,1-6H3.
What are the key properties of 3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate?
3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate has a molecular weight of 432.69 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate is sourced from PubChem (CID 59440690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).