2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C18H19NO2S — CID 123099535

IUPAC2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CS(=O)Cc1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C18H19NO2S/c20-18(14-22(21)13-15-7-2-1-3-8-15)19-12-6-10-16-9-4-5-11-17(16)19/h1-5,7-9,11H,6,10,12-14H2
InChIKeyBNVDPUGCTLSWNF-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.91
Rot. Bonds4

About 2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 123099535) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID123099535
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CS(=O)Cc1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C18H19NO2S/c20-18(14-22(21)13-15-7-2-1-3-8-15)19-12-6-10-16-9-4-5-11-17(16)19/h1-5,7-9,11H,6,10,12-14H2
InChIKeyBNVDPUGCTLSWNF-UHFFFAOYSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-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

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid
CID 123099669
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(R)-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinyl]ethanone
CID 95329237
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(S)-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinyl]ethanone
CID 95329238
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-phenylethylamino)ethanone
CID 3191782
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-phenylacetate
CID 55319315
2-[(R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 97017169
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenylpropan-1-one
CID 24710591
N-[2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 53125842

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 123099535) is 2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CS(=O)Cc1ccccc1)N1CCCc2ccccc21.
What is the InChIKey of 2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is BNVDPUGCTLSWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c20-18(14-22(21)13-15-7-2-1-3-8-15)19-12-6-10-16-9-4-5-11-17(16)19/h1-5,7-9,11H,6,10,12-14H2.
What are the key properties of 2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 313.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 123099535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).