methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate

C10H19NO2S — CID 66225560

IUPACmethyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate
SMILESCOC(=O)C(SC(C)CCN)C1CC1
InChIInChI=1S/C10H19NO2S/c1-7(5-6-11)14-9(8-3-4-8)10(12)13-2/h7-9H,3-6,11H2,1-2H3
InChIKeyKRPPJGGCOGYECG-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.41
Rot. Bonds6

About methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate

methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate (PubChem CID 66225560) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate.

Molecular Properties

Compound Namemethyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate
PubChem CID66225560
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Namemethyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate
SMILESCOC(=O)C(SC(C)CCN)C1CC1
InChIInChI=1S/C10H19NO2S/c1-7(5-6-11)14-9(8-3-4-8)10(12)13-2/h7-9H,3-6,11H2,1-2H3
InChIKeyKRPPJGGCOGYECG-UHFFFAOYSA-N
XLogP1.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate?
The IUPAC name of methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate (CID 66225560) is methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate.
What is the SMILES notation for methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate?
The canonical SMILES for methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate is COC(=O)C(SC(C)CCN)C1CC1.
What is the InChIKey of methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate?
The InChIKey is KRPPJGGCOGYECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-7(5-6-11)14-9(8-3-4-8)10(12)13-2/h7-9H,3-6,11H2,1-2H3.
What are the key properties of methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate?
methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate has a molecular weight of 217.33 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminobutan-2-ylsulfanyl)-2-cyclopropylacetate is sourced from PubChem (CID 66225560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).