methyl 4-butylsulfanyl-2-(ethylamino)butanoate

C11H23NO2S — CID 63034459

IUPACmethyl 4-butylsulfanyl-2-(ethylamino)butanoate
SMILESCCCCSCCC(NCC)C(=O)OC
InChIInChI=1S/C11H23NO2S/c1-4-6-8-15-9-7-10(12-5-2)11(13)14-3/h10,12H,4-9H2,1-3H3
InChIKeyHVWKZPADDFNCDI-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.06
Rot. Bonds9

About methyl 4-butylsulfanyl-2-(ethylamino)butanoate

methyl 4-butylsulfanyl-2-(ethylamino)butanoate (PubChem CID 63034459) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is methyl 4-butylsulfanyl-2-(ethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-butylsulfanyl-2-(ethylamino)butanoate
PubChem CID63034459
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Namemethyl 4-butylsulfanyl-2-(ethylamino)butanoate
SMILESCCCCSCCC(NCC)C(=O)OC
InChIInChI=1S/C11H23NO2S/c1-4-6-8-15-9-7-10(12-5-2)11(13)14-3/h10,12H,4-9H2,1-3H3
InChIKeyHVWKZPADDFNCDI-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(ethylamino)-4-propylsulfanylbutanoate
CID 63035701
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100
ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate
CID 151544436
methyl 4-benzylsulfanyl-2-(ethylamino)butanoate
CID 63034825
ethyl 2-(ethylamino)-4-propan-2-ylsulfanylbutanoate
CID 63033263
methyl 2-(ethylamino)-4-methoxybutanoate
CID 63041387
ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate
CID 107755810
methyl 4-[butan-2-yl(butyl)amino]-2-(ethylamino)butanoate
CID 63054156
methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate
CID 63034491
methyl 2-(propylamino)octanoate
CID 60795997
4-pentylsulfanyl-2-(propylamino)butanoic acid
CID 107755541
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335

Frequently Asked Questions

What is the IUPAC name of methyl 4-butylsulfanyl-2-(ethylamino)butanoate?
The IUPAC name of methyl 4-butylsulfanyl-2-(ethylamino)butanoate (CID 63034459) is methyl 4-butylsulfanyl-2-(ethylamino)butanoate.
What is the SMILES notation for methyl 4-butylsulfanyl-2-(ethylamino)butanoate?
The canonical SMILES for methyl 4-butylsulfanyl-2-(ethylamino)butanoate is CCCCSCCC(NCC)C(=O)OC.
What is the InChIKey of methyl 4-butylsulfanyl-2-(ethylamino)butanoate?
The InChIKey is HVWKZPADDFNCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-4-6-8-15-9-7-10(12-5-2)11(13)14-3/h10,12H,4-9H2,1-3H3.
What are the key properties of methyl 4-butylsulfanyl-2-(ethylamino)butanoate?
methyl 4-butylsulfanyl-2-(ethylamino)butanoate has a molecular weight of 233.38 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butylsulfanyl-2-(ethylamino)butanoate is sourced from PubChem (CID 63034459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).