methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate

C11H21NO2S — CID 64613951

IUPACmethyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate
SMILESCOC(=O)CSC1CC(C)(C)CCC1N
InChIInChI=1S/C11H21NO2S/c1-11(2)5-4-8(12)9(6-11)15-7-10(13)14-3/h8-9H,4-7,12H2,1-3H3
InChIKeyWPMWZNOPIYQCSP-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.80
Rot. Bonds3

About methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate

methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate (PubChem CID 64613951) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate
PubChem CID64613951
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate
SMILESCOC(=O)CSC1CC(C)(C)CCC1N
InChIInChI=1S/C11H21NO2S/c1-11(2)5-4-8(12)9(6-11)15-7-10(13)14-3/h8-9H,4-7,12H2,1-3H3
InChIKeyWPMWZNOPIYQCSP-UHFFFAOYSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate?
The IUPAC name of methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate (CID 64613951) is methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate is COC(=O)CSC1CC(C)(C)CCC1N.
What is the InChIKey of methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate?
The InChIKey is WPMWZNOPIYQCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-11(2)5-4-8(12)9(6-11)15-7-10(13)14-3/h8-9H,4-7,12H2,1-3H3.
What are the key properties of methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate?
methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate has a molecular weight of 231.36 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5,5-dimethylcyclohexyl)sulfanylacetate is sourced from PubChem (CID 64613951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).