[2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate

C17H32O4S2 — CID 58616579

IUPAC[2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate
SMILESCSCCC(=O)OC(C)(C)CCCC(C)(C)OC(=O)CCSC
InChIInChI=1S/C17H32O4S2/c1-16(2,20-14(18)8-12-22-5)10-7-11-17(3,4)21-15(19)9-13-23-6/h7-13H2,1-6H3
InChIKeyIUQHYDXYYFPZST-UHFFFAOYSA-N
MW364.57 g/mol
LogP4.31
Rot. Bonds12

About [2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate

[2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate (PubChem CID 58616579) has the molecular formula C17H32O4S2 and a molecular weight of 364.57 g/mol. Its IUPAC name is [2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name[2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate
PubChem CID58616579
Molecular FormulaC17H32O4S2
Molecular Weight364.57 g/mol
Exact Mass364.17
IUPAC Name[2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate
SMILESCSCCC(=O)OC(C)(C)CCCC(C)(C)OC(=O)CCSC
InChIInChI=1S/C17H32O4S2/c1-16(2,20-14(18)8-12-22-5)10-7-11-17(3,4)21-15(19)9-13-23-6/h7-13H2,1-6H3
InChIKeyIUQHYDXYYFPZST-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate?
The IUPAC name of [2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate (CID 58616579) is [2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate.
What is the SMILES notation for [2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate?
The canonical SMILES for [2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate is CSCCC(=O)OC(C)(C)CCCC(C)(C)OC(=O)CCSC.
What is the InChIKey of [2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate?
The InChIKey is IUQHYDXYYFPZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4S2/c1-16(2,20-14(18)8-12-22-5)10-7-11-17(3,4)21-15(19)9-13-23-6/h7-13H2,1-6H3.
What are the key properties of [2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate?
[2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate has a molecular weight of 364.57 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-6-(3-methylsulfanylpropanoyloxy)heptan-2-yl] 3-methylsulfanylpropanoate is sourced from PubChem (CID 58616579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).