tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate

C17H29NO2S — CID 116687003

IUPACtert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C17H29NO2S/c1-16(2,3)13-8-7-12(10-18)14(9-13)21-11-15(19)20-17(4,5)6/h12-14H,7-9,11H2,1-6H3
InChIKeyCSQOLJNRHHBUIL-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate

tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate (PubChem CID 116687003) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate
PubChem CID116687003
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Nametert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C17H29NO2S/c1-16(2,3)13-8-7-12(10-18)14(9-13)21-11-15(19)20-17(4,5)6/h12-14H,7-9,11H2,1-6H3
InChIKeyCSQOLJNRHHBUIL-UHFFFAOYSA-N
XLogP4.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate (CID 116687003) is tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate is CC(C)(C)OC(=O)CSC1CC(C(C)(C)C)CCC1C#N.
What is the InChIKey of tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate?
The InChIKey is CSQOLJNRHHBUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-16(2,3)13-8-7-12(10-18)14(9-13)21-11-15(19)20-17(4,5)6/h12-14H,7-9,11H2,1-6H3.
What are the key properties of tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate?
tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate has a molecular weight of 311.49 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate is sourced from PubChem (CID 116687003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).