butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate

C9H17N2O2S+ — CID 15685234

IUPACbutyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
SMILESCCCCOC(=O)C[N+]1=C(N)SCC1
InChIInChI=1S/C9H16N2O2S/c1-2-3-5-13-8(12)7-11-4-6-14-9(11)10/h10H,2-7H2,1H3/p+1
InChIKeyKBMKOLYOTAKPSH-UHFFFAOYSA-O
MW217.31 g/mol
LogP0.40
Rot. Bonds5

About butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate

butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate (PubChem CID 15685234) has the molecular formula C9H17N2O2S+ and a molecular weight of 217.31 g/mol. Its IUPAC name is butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
PubChem CID15685234
Molecular FormulaC9H17N2O2S+
Molecular Weight217.31 g/mol
Exact Mass217.10
IUPAC Namebutyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
SMILESCCCCOC(=O)C[N+]1=C(N)SCC1
InChIInChI=1S/C9H16N2O2S/c1-2-3-5-13-8(12)7-11-4-6-14-9(11)10/h10H,2-7H2,1H3/p+1
InChIKeyKBMKOLYOTAKPSH-UHFFFAOYSA-O
XLogP0.40
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
CID 15666137
Ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
CID 15666139
Butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate bromide
CID 15685233
Ethyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]acetate
CID 162400560
Ethyl 2-[4,5-dihydro-1,3-thiazol-2-yl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 162402958
[[3-(2-Ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium
CID 91478015
Decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
CID 5157332
Methyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
CID 15666138
Ethyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
CID 15666140
Decyl 2-(2-imino-1,3-thiazolidin-3-yl)acetate, chloride
CID 43834416
Ethyl 2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]acetate
CID 60810970
Ethyl 2-[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]acetate
CID 116241128

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
The IUPAC name of butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate (CID 15685234) is butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate.
What is the SMILES notation for butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
The canonical SMILES for butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate is CCCCOC(=O)C[N+]1=C(N)SCC1.
What is the InChIKey of butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
The InChIKey is KBMKOLYOTAKPSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2O2S/c1-2-3-5-13-8(12)7-11-4-6-14-9(11)10/h10H,2-7H2,1H3/p+1.
What are the key properties of butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate has a molecular weight of 217.31 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 15685234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).