[1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate

C20H36O4S2 — CID 59440695

IUPAC[1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate
SMILESCCC(CC)(OC(=O)CCSC)C1CCC(C)(OC(=O)CCSC)CC1
InChIInChI=1S/C20H36O4S2/c1-6-20(7-2,24-18(22)11-15-26-5)16-8-12-19(3,13-9-16)23-17(21)10-14-25-4/h16H,6-15H2,1-5H3
InChIKeyCXJYMTINMGIFTD-UHFFFAOYSA-N
MW404.64 g/mol
LogP5.09
Rot. Bonds11

About [1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate

[1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate (PubChem CID 59440695) has the molecular formula C20H36O4S2 and a molecular weight of 404.64 g/mol. Its IUPAC name is [1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name[1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate
PubChem CID59440695
Molecular FormulaC20H36O4S2
Molecular Weight404.64 g/mol
Exact Mass404.21
IUPAC Name[1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate
SMILESCCC(CC)(OC(=O)CCSC)C1CCC(C)(OC(=O)CCSC)CC1
InChIInChI=1S/C20H36O4S2/c1-6-20(7-2,24-18(22)11-15-26-5)16-8-12-19(3,13-9-16)23-17(21)10-14-25-4/h16H,6-15H2,1-5H3
InChIKeyCXJYMTINMGIFTD-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate 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 [1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate?
The IUPAC name of [1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate (CID 59440695) is [1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate.
What is the SMILES notation for [1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate?
The canonical SMILES for [1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate is CCC(CC)(OC(=O)CCSC)C1CCC(C)(OC(=O)CCSC)CC1.
What is the InChIKey of [1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate?
The InChIKey is CXJYMTINMGIFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4S2/c1-6-20(7-2,24-18(22)11-15-26-5)16-8-12-19(3,13-9-16)23-17(21)10-14-25-4/h16H,6-15H2,1-5H3.
What are the key properties of [1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate?
[1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate has a molecular weight of 404.64 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[3-(3-methylsulfanylpropanoyloxy)pentan-3-yl]cyclohexyl] 3-methylsulfanylpropanoate is sourced from PubChem (CID 59440695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).