3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline

C23H22N2S3 — CID 100963298

IUPAC3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline
SMILESCCCCSc1cnc2ccccc2c1Sc1cnc2ccccc2c1SC
InChIInChI=1S/C23H22N2S3/c1-3-4-13-27-20-14-24-19-12-8-6-10-17(19)23(20)28-21-15-25-18-11-7-5-9-16(18)22(21)26-2/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyNGIPTIQUSZZJRT-UHFFFAOYSA-N
MW422.64 g/mol
LogP7.55
Rot. Bonds7

About 3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline

3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline (PubChem CID 100963298) has the molecular formula C23H22N2S3 and a molecular weight of 422.64 g/mol. Its IUPAC name is 3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline.

Molecular Properties

Compound Name3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline
PubChem CID100963298
Molecular FormulaC23H22N2S3
Molecular Weight422.64 g/mol
Exact Mass422.09
IUPAC Name3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline
SMILESCCCCSc1cnc2ccccc2c1Sc1cnc2ccccc2c1SC
InChIInChI=1S/C23H22N2S3/c1-3-4-13-27-20-14-24-19-12-8-6-10-17(19)23(20)28-21-15-25-18-11-7-5-9-16(18)22(21)26-2/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyNGIPTIQUSZZJRT-UHFFFAOYSA-N
XLogP7.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfanyl-3-(3-prop-2-enylsulfanylquinolin-4-yl)sulfanylquinoline
CID 100963300
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
3-butylsulfanylquinoline
CID 118174551
4-butyl-3-methylquinoline
CID 153439340
1-methylsulfanyl-2-pentylsulfanylbenzene
CID 91655922
4-(3-methoxypropylsulfanyl)quinoline-3-carbonitrile
CID 55262081
4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol
CID 44562463
2,4-bis(butylsulfanyl)quinazoline
CID 154338334
2-(4-butylsulfanylphenyl)quinoxaline
CID 3040875

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline?
The IUPAC name of 3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline (CID 100963298) is 3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline.
What is the SMILES notation for 3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline?
The canonical SMILES for 3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline is CCCCSc1cnc2ccccc2c1Sc1cnc2ccccc2c1SC.
What is the InChIKey of 3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline?
The InChIKey is NGIPTIQUSZZJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2S3/c1-3-4-13-27-20-14-24-19-12-8-6-10-17(19)23(20)28-21-15-25-18-11-7-5-9-16(18)22(21)26-2/h5-12,14-15H,3-4,13H2,1-2H3.
What are the key properties of 3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline?
3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline has a molecular weight of 422.64 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-(4-methylsulfanylquinolin-3-yl)sulfanylquinoline is sourced from PubChem (CID 100963298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).