methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate

C15H25NO2S — CID 43617796

IUPACmethyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C15H25NO2S/c1-15(2,3)12-6-5-11(10-16)13(9-12)19-8-7-14(17)18-4/h11-13H,5-9H2,1-4H3
InChIKeyIGUQQTXVIGVDFF-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.64
Rot. Bonds4

About methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate

methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate (PubChem CID 43617796) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate
PubChem CID43617796
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Namemethyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C15H25NO2S/c1-15(2,3)12-6-5-11(10-16)13(9-12)19-8-7-14(17)18-4/h11-13H,5-9H2,1-4H3
InChIKeyIGUQQTXVIGVDFF-UHFFFAOYSA-N
XLogP3.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate (CID 43617796) is methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate is COC(=O)CCSC1CC(C(C)(C)C)CCC1C#N.
What is the InChIKey of methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate?
The InChIKey is IGUQQTXVIGVDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-15(2,3)12-6-5-11(10-16)13(9-12)19-8-7-14(17)18-4/h11-13H,5-9H2,1-4H3.
What are the key properties of methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate?
methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate has a molecular weight of 283.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate is sourced from PubChem (CID 43617796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).