2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate

C20H36O4S2 — CID 59440693

IUPAC2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate
SMILESCSCCC(=O)OC(C)(C)C1CCC(C(C)(C)OC(=O)CCSC)CC1
InChIInChI=1S/C20H36O4S2/c1-19(2,23-17(21)11-13-25-5)15-7-9-16(10-8-15)20(3,4)24-18(22)12-14-26-6/h15-16H,7-14H2,1-6H3
InChIKeyFHZKMZYATICWOY-UHFFFAOYSA-N
MW404.64 g/mol
LogP4.94
Rot. Bonds10

About 2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate

2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate (PubChem CID 59440693) has the molecular formula C20H36O4S2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate
PubChem CID59440693
Molecular FormulaC20H36O4S2
Molecular Weight404.64 g/mol
Exact Mass404.21
IUPAC Name2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate
SMILESCSCCC(=O)OC(C)(C)C1CCC(C(C)(C)OC(=O)CCSC)CC1
InChIInChI=1S/C20H36O4S2/c1-19(2,23-17(21)11-13-25-5)15-7-9-16(10-8-15)20(3,4)24-18(22)12-14-26-6/h15-16H,7-14H2,1-6H3
InChIKeyFHZKMZYATICWOY-UHFFFAOYSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate?
The IUPAC name of 2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate (CID 59440693) is 2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate.
What is the SMILES notation for 2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate?
The canonical SMILES for 2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate is CSCCC(=O)OC(C)(C)C1CCC(C(C)(C)OC(=O)CCSC)CC1.
What is the InChIKey of 2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate?
The InChIKey is FHZKMZYATICWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4S2/c1-19(2,23-17(21)11-13-25-5)15-7-9-16(10-8-15)20(3,4)24-18(22)12-14-26-6/h15-16H,7-14H2,1-6H3.
What are the key properties of 2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate?
2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate has a molecular weight of 404.64 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 3-methylsulfanylpropanoate is sourced from PubChem (CID 59440693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).