2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone

C22H17NOS — CID 3077582

IUPAC2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone
SMILESCc1ccc2nc3ccccc3c(SCC(=O)c3ccccc3)c2c1
InChIInChI=1S/C22H17NOS/c1-15-11-12-20-18(13-15)22(17-9-5-6-10-19(17)23-20)25-14-21(24)16-7-3-2-4-8-16/h2-13H,14H2,1H3
InChIKeyHHWGQVOMQSRJLE-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.67
Rot. Bonds4

About 2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone

2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone (PubChem CID 3077582) has the molecular formula C22H17NOS and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone
PubChem CID3077582
Molecular FormulaC22H17NOS
Molecular Weight343.45 g/mol
Exact Mass343.10
IUPAC Name2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone
SMILESCc1ccc2nc3ccccc3c(SCC(=O)c3ccccc3)c2c1
InChIInChI=1S/C22H17NOS/c1-15-11-12-20-18(13-15)22(17-9-5-6-10-19(17)23-20)25-14-21(24)16-7-3-2-4-8-16/h2-13H,14H2,1H3
InChIKeyHHWGQVOMQSRJLE-UHFFFAOYSA-N
XLogP5.67
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone (CID 3077582) is 2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone is Cc1ccc2nc3ccccc3c(SCC(=O)c3ccccc3)c2c1.
What is the InChIKey of 2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone?
The InChIKey is HHWGQVOMQSRJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NOS/c1-15-11-12-20-18(13-15)22(17-9-5-6-10-19(17)23-20)25-14-21(24)16-7-3-2-4-8-16/h2-13H,14H2,1H3.
What are the key properties of 2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone?
2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone has a molecular weight of 343.45 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylacridin-9-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 3077582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).