butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride

C8H18ClNO2S — CID 118981989

IUPACbutyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride
SMILESCCCCOC(=O)CSCCN.Cl
InChIInChI=1S/C8H17NO2S.ClH/c1-2-3-5-11-8(10)7-12-6-4-9;/h2-7,9H2,1H3;1H
InChIKeyLFZCYOODVAVCFR-UHFFFAOYSA-N
MW227.76 g/mol
LogP1.44
Rot. Bonds7

About butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride

butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride (PubChem CID 118981989) has the molecular formula C8H18ClNO2S and a molecular weight of 227.76 g/mol. Its IUPAC name is butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride.

Molecular Properties

Compound Namebutyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride
PubChem CID118981989
Molecular FormulaC8H18ClNO2S
Molecular Weight227.76 g/mol
Exact Mass227.07
IUPAC Namebutyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride
SMILESCCCCOC(=O)CSCCN.Cl
InChIInChI=1S/C8H17NO2S.ClH/c1-2-3-5-11-8(10)7-12-6-4-9;/h2-7,9H2,1H3;1H
InChIKeyLFZCYOODVAVCFR-UHFFFAOYSA-N
XLogP1.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 51.44
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

butyl 2-(3,3-difluoropropylsulfanyl)acetate
CID 123472024
tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
butyl 2-(2-oxoethylsulfanyl)acetate
CID 90706718
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
butyl 2-(cyanomethylsulfanyl)acetate
CID 82531846
6-bromohexyl 2-tetradecylsulfanylacetate
CID 177036222
2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
CID 142736285
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
octyl 3-aminopropanoate;hydrochloride
CID 173393352
butyl 3-hydroxysulfanylpropanoate
CID 170200177
butyl 7-aminoheptanoate
CID 20502898
butyl 3-decylsulfanylpropanoate
CID 170856947

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride?
The IUPAC name of butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride (CID 118981989) is butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride.
What is the SMILES notation for butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride?
The canonical SMILES for butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride is CCCCOC(=O)CSCCN.Cl.
What is the InChIKey of butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride?
The InChIKey is LFZCYOODVAVCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S.ClH/c1-2-3-5-11-8(10)7-12-6-4-9;/h2-7,9H2,1H3;1H.
What are the key properties of butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride?
butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride has a molecular weight of 227.76 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride is sourced from PubChem (CID 118981989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).