ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate

C10H21NO3S — CID 82775056

IUPACethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CSCCC(C)N
InChIInChI=1S/C10H21NO3S/c1-3-14-10(13)6-9(12)7-15-5-4-8(2)11/h8-9,12H,3-7,11H2,1-2H3
InChIKeyZMKWYOXQGUKZFY-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.77
Rot. Bonds8

About ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate

ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate (PubChem CID 82775056) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate
PubChem CID82775056
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Nameethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CSCCC(C)N
InChIInChI=1S/C10H21NO3S/c1-3-14-10(13)6-9(12)7-15-5-4-8(2)11/h8-9,12H,3-7,11H2,1-2H3
InChIKeyZMKWYOXQGUKZFY-UHFFFAOYSA-N
XLogP0.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate (CID 82775056) is ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate is CCOC(=O)CC(O)CSCCC(C)N.
What is the InChIKey of ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate?
The InChIKey is ZMKWYOXQGUKZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-3-14-10(13)6-9(12)7-15-5-4-8(2)11/h8-9,12H,3-7,11H2,1-2H3.
What are the key properties of ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate?
ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate has a molecular weight of 235.35 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-aminobutylsulfanyl)-3-hydroxybutanoate is sourced from PubChem (CID 82775056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).