ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate

C14H27NO2S — CID 64613761

IUPACethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate
SMILESCCOC(=O)CSC1CC(C(C)(C)C)CCC1N
InChIInChI=1S/C14H27NO2S/c1-5-17-13(16)9-18-12-8-10(14(2,3)4)6-7-11(12)15/h10-12H,5-9,15H2,1-4H3
InChIKeyCRDDJWAOLNOKIZ-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.82
Rot. Bonds4

About ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate

ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate (PubChem CID 64613761) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate
PubChem CID64613761
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Nameethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate
SMILESCCOC(=O)CSC1CC(C(C)(C)C)CCC1N
InChIInChI=1S/C14H27NO2S/c1-5-17-13(16)9-18-12-8-10(14(2,3)4)6-7-11(12)15/h10-12H,5-9,15H2,1-4H3
InChIKeyCRDDJWAOLNOKIZ-UHFFFAOYSA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate (CID 64613761) is ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate is CCOC(=O)CSC1CC(C(C)(C)C)CCC1N.
What is the InChIKey of ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate?
The InChIKey is CRDDJWAOLNOKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-5-17-13(16)9-18-12-8-10(14(2,3)4)6-7-11(12)15/h10-12H,5-9,15H2,1-4H3.
What are the key properties of ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate?
ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate has a molecular weight of 273.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-tert-butylcyclohexyl)sulfanylacetate is sourced from PubChem (CID 64613761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).