4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline

C22H18N2S3 — CID 100963300

IUPAC4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline
SMILESC=CCSc1cnc2ccccc2c1Sc1cnc2ccccc2c1SC
InChIInChI=1S/C22H18N2S3/c1-3-12-26-19-13-23-18-11-7-5-9-16(18)22(19)27-20-14-24-17-10-6-4-8-15(17)21(20)25-2/h3-11,13-14H,1,12H2,2H3
InChIKeyGPZKOEGHYPDIAI-UHFFFAOYSA-N
MW406.60 g/mol
LogP6.93
Rot. Bonds6

About 4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline

4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline (PubChem CID 100963300) has the molecular formula C22H18N2S3 and a molecular weight of 406.60 g/mol. Its IUPAC name is 4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline.

Molecular Properties

Compound Name4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline
PubChem CID100963300
Molecular FormulaC22H18N2S3
Molecular Weight406.60 g/mol
Exact Mass406.06
IUPAC Name4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline
SMILESC=CCSc1cnc2ccccc2c1Sc1cnc2ccccc2c1SC
InChIInChI=1S/C22H18N2S3/c1-3-12-26-19-13-23-18-11-7-5-9-16(18)22(19)27-20-14-24-17-10-6-4-8-15(17)21(20)25-2/h3-11,13-14H,1,12H2,2H3
InChIKeyGPZKOEGHYPDIAI-UHFFFAOYSA-N
XLogP6.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline
CID 100963298
4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline
CID 101180966
3-(4-methylsulfanylquinolin-3-yl)sulfanyl-4-propan-2-yloxyquinoline
CID 15270562
4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline
CID 10700395
3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol
CID 15456220
4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol
CID 44562463
2,3-bis(prop-2-enylsulfanyl)quinoxaline
CID 51350473
2-(2-prop-2-enylsulfanylphenyl)pyrimidine
CID 69328098
[4-(2-methoxyphenyl)sulfanylquinolin-3-yl]methanamine
CID 61290357
4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile
CID 103702802
3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 2138889
1-methoxy-4-prop-2-enylsulfanylphthalazine
CID 10198535

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline?
The IUPAC name of 4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline (CID 100963300) is 4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline.
What is the SMILES notation for 4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline?
The canonical SMILES for 4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline is C=CCSc1cnc2ccccc2c1Sc1cnc2ccccc2c1SC.
What is the InChIKey of 4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline?
The InChIKey is GPZKOEGHYPDIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2S3/c1-3-12-26-19-13-23-18-11-7-5-9-16(18)22(19)27-20-14-24-17-10-6-4-8-15(17)21(20)25-2/h3-11,13-14H,1,12H2,2H3.
What are the key properties of 4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline?
4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline has a molecular weight of 406.60 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline is sourced from PubChem (CID 100963300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).