methyl 3-(2-aminobutylsulfanyl)prop-2-enoate

C8H15NO2S — CID 79888783

IUPACmethyl 3-(2-aminobutylsulfanyl)prop-2-enoate
SMILESCCC(N)CSC=CC(=O)OC
InChIInChI=1S/C8H15NO2S/c1-3-7(9)6-12-5-4-8(10)11-2/h4-5,7H,3,6,9H2,1-2H3
InChIKeyLLASLRMDKQLLRL-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.14
Rot. Bonds5

About methyl 3-(2-aminobutylsulfanyl)prop-2-enoate

methyl 3-(2-aminobutylsulfanyl)prop-2-enoate (PubChem CID 79888783) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is methyl 3-(2-aminobutylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-aminobutylsulfanyl)prop-2-enoate
PubChem CID79888783
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Namemethyl 3-(2-aminobutylsulfanyl)prop-2-enoate
SMILESCCC(N)CSC=CC(=O)OC
InChIInChI=1S/C8H15NO2S/c1-3-7(9)6-12-5-4-8(10)11-2/h4-5,7H,3,6,9H2,1-2H3
InChIKeyLLASLRMDKQLLRL-UHFFFAOYSA-N
XLogP1.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate
CID 79889268
methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate
CID 25214073
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate
CID 19374726
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate
CID 66229340
methyl (2E)-4-ethylhepta-2,6-dienoate
CID 12681348
CID 160615105
CID 160615105
methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate
CID 107770131
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminobutylsulfanyl)prop-2-enoate?
The IUPAC name of methyl 3-(2-aminobutylsulfanyl)prop-2-enoate (CID 79888783) is methyl 3-(2-aminobutylsulfanyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-aminobutylsulfanyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-aminobutylsulfanyl)prop-2-enoate is CCC(N)CSC=CC(=O)OC.
What is the InChIKey of methyl 3-(2-aminobutylsulfanyl)prop-2-enoate?
The InChIKey is LLASLRMDKQLLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-3-7(9)6-12-5-4-8(10)11-2/h4-5,7H,3,6,9H2,1-2H3.
What are the key properties of methyl 3-(2-aminobutylsulfanyl)prop-2-enoate?
methyl 3-(2-aminobutylsulfanyl)prop-2-enoate has a molecular weight of 189.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminobutylsulfanyl)prop-2-enoate is sourced from PubChem (CID 79888783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).