3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol

C22H20N2O2S2 — CID 15456220

IUPAC3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol
SMILESCSc1cnc2ccccc2c1Sc1cnc2ccccc2c1OCCCO
InChIInChI=1S/C22H20N2O2S2/c1-27-20-14-24-18-10-5-3-8-16(18)22(20)28-19-13-23-17-9-4-2-7-15(17)21(19)26-12-6-11-25/h2-5,7-10,13-14,25H,6,11-12H2,1H3
InChIKeyDQXLXWMEMPIVGJ-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.42
Rot. Bonds7

About 3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol

3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol (PubChem CID 15456220) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol
PubChem CID15456220
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol
SMILESCSc1cnc2ccccc2c1Sc1cnc2ccccc2c1OCCCO
InChIInChI=1S/C22H20N2O2S2/c1-27-20-14-24-18-10-5-3-8-16(18)22(20)28-19-13-23-17-9-4-2-7-15(17)21(19)26-12-6-11-25/h2-5,7-10,13-14,25H,6,11-12H2,1H3
InChIKeyDQXLXWMEMPIVGJ-UHFFFAOYSA-N
XLogP5.42
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol
CID 44562463
3-(4-methylsulfanylquinolin-3-yl)sulfanyl-4-propan-2-yloxyquinoline
CID 15270562
3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline
CID 100963298
4-prop-2-ynoxy-3-[3-[2-[4-(4-prop-2-ynoxyquinolin-3-yl)sulfanylquinolin-3-yl]sulfanylethylsulfanyl]quinolin-4-yl]sulfanylquinoline
CID 10700395
4-methylsulfanyl-3-[(4-methylsulfanylquinolin-3-yl)disulfanyl]quinoline
CID 101180966
N'-hydroxy-4-(3-hydroxypropoxy)quinoline-3-carboximidamide
CID 43669918
4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline
CID 100963300
3-(2-methylsulfanylphenoxy)propan-1-ol
CID 63648478
4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol
CID 24827632
3-(3-methylsulfonylquinolin-4-yl)sulfanyl-4-phenoxyquinoline
CID 102152542
4-butoxyquinoline-3-carboxylic acid
CID 61339357
[4-(2-methoxyphenyl)sulfanylquinolin-3-yl]methanamine
CID 61290357

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol?
The IUPAC name of 3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol (CID 15456220) is 3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol?
The canonical SMILES for 3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol is CSc1cnc2ccccc2c1Sc1cnc2ccccc2c1OCCCO.
What is the InChIKey of 3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol?
The InChIKey is DQXLXWMEMPIVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-27-20-14-24-18-10-5-3-8-16(18)22(20)28-19-13-23-17-9-4-2-7-15(17)21(19)26-12-6-11-25/h2-5,7-10,13-14,25H,6,11-12H2,1H3.
What are the key properties of 3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol?
3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol has a molecular weight of 408.55 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylsulfanylquinolin-4-yl)sulfanylquinolin-4-yl]oxypropan-1-ol is sourced from PubChem (CID 15456220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).