2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone

C16H14N2OS — CID 4130492

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone
SMILESCn1ccnc1SCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H14N2OS/c1-18-9-8-17-16(18)20-11-15(19)14-7-6-12-4-2-3-5-13(12)10-14/h2-10H,11H2,1H3
InChIKeyYTSHBFIBNUVZDE-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.55
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone

2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone (PubChem CID 4130492) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone
PubChem CID4130492
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone
SMILESCn1ccnc1SCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H14N2OS/c1-18-9-8-17-16(18)20-11-15(19)14-7-6-12-4-2-3-5-13(12)10-14/h2-10H,11H2,1H3
InChIKeyYTSHBFIBNUVZDE-UHFFFAOYSA-N
XLogP3.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone (CID 4130492) is 2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone is Cn1ccnc1SCC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone?
The InChIKey is YTSHBFIBNUVZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-18-9-8-17-16(18)20-11-15(19)14-7-6-12-4-2-3-5-13(12)10-14/h2-10H,11H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone?
2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone has a molecular weight of 282.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-1-naphthalen-2-ylethanone is sourced from PubChem (CID 4130492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).