2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde

C12H11FN2OS — CID 88622742

IUPAC2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde
SMILESCCn1ccnc1Sc1ccc(F)cc1C=O
InChIInChI=1S/C12H11FN2OS/c1-2-15-6-5-14-12(15)17-11-4-3-10(13)7-9(11)8-16/h3-8H,2H2,1H3
InChIKeyYTJFNRJRHFMXIB-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.01
Rot. Bonds4

About 2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde

2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde (PubChem CID 88622742) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde
PubChem CID88622742
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde
SMILESCCn1ccnc1Sc1ccc(F)cc1C=O
InChIInChI=1S/C12H11FN2OS/c1-2-15-6-5-14-12(15)17-11-4-3-10(13)7-9(11)8-16/h3-8H,2H2,1H3
InChIKeyYTJFNRJRHFMXIB-UHFFFAOYSA-N
XLogP3.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde?
The IUPAC name of 2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde (CID 88622742) is 2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde.
What is the SMILES notation for 2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde?
The canonical SMILES for 2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde is CCn1ccnc1Sc1ccc(F)cc1C=O.
What is the InChIKey of 2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde?
The InChIKey is YTJFNRJRHFMXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-2-15-6-5-14-12(15)17-11-4-3-10(13)7-9(11)8-16/h3-8H,2H2,1H3.
What are the key properties of 2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde?
2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde has a molecular weight of 250.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylimidazol-2-yl)sulfanyl-5-fluorobenzaldehyde is sourced from PubChem (CID 88622742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).