1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione

C13H15NO2S2 — CID 88716862

IUPAC1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione
SMILESCc1ccc2c(=S)c(CS(C)(=O)=O)cn(C)c2c1
InChIInChI=1S/C13H15NO2S2/c1-9-4-5-11-12(6-9)14(2)7-10(13(11)17)8-18(3,15)16/h4-7H,8H2,1-3H3
InChIKeyBNMIHAXCMFXSIJ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.76
Rot. Bonds2

About 1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione

1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione (PubChem CID 88716862) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione.

Molecular Properties

Compound Name1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione
PubChem CID88716862
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione
SMILESCc1ccc2c(=S)c(CS(C)(=O)=O)cn(C)c2c1
InChIInChI=1S/C13H15NO2S2/c1-9-4-5-11-12(6-9)14(2)7-10(13(11)17)8-18(3,15)16/h4-7H,8H2,1-3H3
InChIKeyBNMIHAXCMFXSIJ-UHFFFAOYSA-N
XLogP2.76
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one
CID 12807847
7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one
CID 12807838
6-methyl-3-(methylsulfonylmethyl)-1-benzofuran
CID 117185515
6-methoxy-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one
CID 12807853
1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine
CID 117178398
(1,6-dimethylindol-3-yl)-trimethylsilane
CID 177474758
1,7-dimethyl-3-(4-methylphenyl)quinolin-4-one
CID 59110361
N-[(1,6-dimethylindol-3-yl)methyl]cyclopentanamine
CID 117185629
5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene
CID 117185057
(4-aminophenyl)-(1,6-dimethylindol-3-yl)methanone
CID 116547133
1-(1,6-dimethylindol-3-yl)-2,2-difluoroethanone
CID 103513702
(6-amino-1-methylindol-3-yl)methanethiol
CID 117178647

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione?
The IUPAC name of 1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione (CID 88716862) is 1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione.
What is the SMILES notation for 1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione?
The canonical SMILES for 1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione is Cc1ccc2c(=S)c(CS(C)(=O)=O)cn(C)c2c1.
What is the InChIKey of 1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione?
The InChIKey is BNMIHAXCMFXSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-9-4-5-11-12(6-9)14(2)7-10(13(11)17)8-18(3,15)16/h4-7H,8H2,1-3H3.
What are the key properties of 1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione?
1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione has a molecular weight of 281.40 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-(methylsulfonylmethyl)quinoline-4-thione is sourced from PubChem (CID 88716862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).