methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate

C14H16N2O2S — CID 67618421

IUPACmethyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1ccccc1-c1ncc[nH]1
InChIInChI=1S/C14H16N2O2S/c1-18-13(17)6-9-19-10-11-4-2-3-5-12(11)14-15-7-8-16-14/h2-5,7-8H,6,9-10H2,1H3,(H,15,16)
InChIKeyNHBRWSJCPWQSIV-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.87
Rot. Bonds6

About methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate

methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate (PubChem CID 67618421) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate
PubChem CID67618421
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1ccccc1-c1ncc[nH]1
InChIInChI=1S/C14H16N2O2S/c1-18-13(17)6-9-19-10-11-4-2-3-5-12(11)14-15-7-8-16-14/h2-5,7-8H,6,9-10H2,1H3,(H,15,16)
InChIKeyNHBRWSJCPWQSIV-UHFFFAOYSA-N
XLogP2.87
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate (CID 67618421) is methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate is COC(=O)CCSCc1ccccc1-c1ncc[nH]1.
What is the InChIKey of methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate?
The InChIKey is NHBRWSJCPWQSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-18-13(17)6-9-19-10-11-4-2-3-5-12(11)14-15-7-8-16-14/h2-5,7-8H,6,9-10H2,1H3,(H,15,16).
What are the key properties of methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate?
methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate has a molecular weight of 276.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 67618421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).