butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate

C9H16N2O2S — CID 19240310

IUPACbutyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate
SMILESCCCCOC(=O)CSC1=NCCN1
InChIInChI=1S/C9H16N2O2S/c1-2-3-6-13-8(12)7-14-9-10-4-5-11-9/h2-7H2,1H3,(H,10,11)
InChIKeyVONATFGDPWBNAK-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.02
Rot. Bonds5

About butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate

butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate (PubChem CID 19240310) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Namebutyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate
PubChem CID19240310
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Namebutyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate
SMILESCCCCOC(=O)CSC1=NCCN1
InChIInChI=1S/C9H16N2O2S/c1-2-3-6-13-8(12)7-14-9-10-4-5-11-9/h2-7H2,1H3,(H,10,11)
InChIKeyVONATFGDPWBNAK-UHFFFAOYSA-N
XLogP1.02
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate hydrochloride
CID 19240308
Ethyl (1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate
CID 5200502
Ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate hydrochloride
CID 129791622
Ethyl (1,4,5,6-tetrahydro-2-pyrimidinylthio)acetate hydrobromide
CID 129791936
Ethyl (4,5,6,7-tetrahydro-1h-1,3-diazepin-2-ylthio)acetate
CID 129792999
3-(4,5-Dihydro-1h-imidazol-2-ylsulfanyl)-2-oxo-propionic acid ethyl ester
CID 69139206
butyl 4,5-dihydro-1H-imidazol-2-ylmethylsulfanylformate
CID 88278075
ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate
CID 437647
butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride
CID 19240309
ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate chloride
CID 24201676
ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate
CID 45059148
butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate chloride
CID 49950894

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate?
The IUPAC name of butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate (CID 19240310) is butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate.
What is the SMILES notation for butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate?
The canonical SMILES for butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate is CCCCOC(=O)CSC1=NCCN1.
What is the InChIKey of butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate?
The InChIKey is VONATFGDPWBNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-2-3-6-13-8(12)7-14-9-10-4-5-11-9/h2-7H2,1H3,(H,10,11).
What are the key properties of butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate?
butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate has a molecular weight of 216.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 19240310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).