methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate

C10H19NO2S — CID 77114948

IUPACmethyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate
SMILESCCC(=CCSCC(C)N)C(=O)OC
InChIInChI=1S/C10H19NO2S/c1-4-9(10(12)13-3)5-6-14-7-8(2)11/h5,8H,4,6-7,11H2,1-3H3
InChIKeyUFJVZHIASLPZSA-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.58
Rot. Bonds6

About methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate

methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate (PubChem CID 77114948) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate
PubChem CID77114948
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Namemethyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate
SMILESCCC(=CCSCC(C)N)C(=O)OC
InChIInChI=1S/C10H19NO2S/c1-4-9(10(12)13-3)5-6-14-7-8(2)11/h5,8H,4,6-7,11H2,1-3H3
InChIKeyUFJVZHIASLPZSA-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate (CID 77114948) is methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate is CCC(=CCSCC(C)N)C(=O)OC.
What is the InChIKey of methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate?
The InChIKey is UFJVZHIASLPZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-4-9(10(12)13-3)5-6-14-7-8(2)11/h5,8H,4,6-7,11H2,1-3H3.
What are the key properties of methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate?
methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate has a molecular weight of 217.33 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate is sourced from PubChem (CID 77114948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).