1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone

C18H21OS+ — CID 142377238

IUPAC1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C18H21OS/c19-18(14-20-11-5-1-2-6-12-20)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,1-2,5-6,11-12,14H2/q+1
InChIKeyOZWUUTHLYLEDTN-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.21
Rot. Bonds3

About 1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone

1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone (PubChem CID 142377238) has the molecular formula C18H21OS+ and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone
PubChem CID142377238
Molecular FormulaC18H21OS+
Molecular Weight285.43 g/mol
Exact Mass285.13
IUPAC Name1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C18H21OS/c19-18(14-20-11-5-1-2-6-12-20)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,1-2,5-6,11-12,14H2/q+1
InChIKeyOZWUUTHLYLEDTN-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexafluoroantimony(1-);1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone
CID 16705545
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
dinaphthalen-2-ylmethanone
CID 10945915
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
CID 59229826
CID 87197273
CID 87197273
naphthalene-2-carboxylic acid
CID 175967775
2-[(2R,3S)-3-hydroxyoxan-2-yl]-1-naphthalen-2-ylethanone
CID 11694682
8-hydroxy-1-naphthalen-2-yloctan-1-one
CID 23072385
7-hydroxy-1-naphthalen-2-ylheptan-1-one
CID 142086733
2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
CID 60645601

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone?
The IUPAC name of 1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone (CID 142377238) is 1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone?
The canonical SMILES for 1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCCCC1)c1ccc2ccccc2c1.
What is the InChIKey of 1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone?
The InChIKey is OZWUUTHLYLEDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21OS/c19-18(14-20-11-5-1-2-6-12-20)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,1-2,5-6,11-12,14H2/q+1.
What are the key properties of 1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone?
1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone has a molecular weight of 285.43 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone is sourced from PubChem (CID 142377238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).