6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine

C18H19Cl2NOS — CID 514905

IUPAC6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine
SMILESCCCCSc1cnc2c(c1)CCC(c1ccc(Cl)c(Cl)c1)O2
InChIInChI=1S/C18H19Cl2NOS/c1-2-3-8-23-14-9-13-5-7-17(22-18(13)21-11-14)12-4-6-15(19)16(20)10-12/h4,6,9-11,17H,2-3,5,7-8H2,1H3
InChIKeyXJVXACYZTOBQHF-UHFFFAOYSA-N
MW368.33 g/mol
LogP6.35
Rot. Bonds5

About 6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine

6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine (PubChem CID 514905) has the molecular formula C18H19Cl2NOS and a molecular weight of 368.33 g/mol. Its IUPAC name is 6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine.

Molecular Properties

Compound Name6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine
PubChem CID514905
Molecular FormulaC18H19Cl2NOS
Molecular Weight368.33 g/mol
Exact Mass367.06
IUPAC Name6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine
SMILESCCCCSc1cnc2c(c1)CCC(c1ccc(Cl)c(Cl)c1)O2
InChIInChI=1S/C18H19Cl2NOS/c1-2-3-8-23-14-9-13-5-7-17(22-18(13)21-11-14)12-4-6-15(19)16(20)10-12/h4,6,9-11,17H,2-3,5,7-8H2,1H3
InChIKeyXJVXACYZTOBQHF-UHFFFAOYSA-N
XLogP6.35
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.33
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine with MolForge

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Related Compounds

Mdl 20646
CID 128207
Mdl 20610
CID 128209
2H-Pyrano(2,3-b)pyridine, 2-(3,4-dichlorophenyl)-3,4-dihydro-6-(methylsulfinyl)-
CID 514902
2H-Pyrano(2,3-b)pyridine, 6-chloro-2-(3,4-dichlorophenyl)-3,4-dihydro-2-methyl-
CID 514911
Mdl 20957
CID 128208
6-chloro-2-(4-chlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine
CID 514897
2H-Pyrano(2,3-b)pyridine, 2-(4-chlorophenyl)-3,4-dihydro-6-(methylsulfonyl)-
CID 514903
2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine
CID 514904
2-(3,4-Dichlorophenyl)-3,4-dihydro-6-(methylthio)-2h-pyrano[2,3-b]pyridine
CID 514906
2H-Pyrano(2,3-b)pyridine, 3,4-dihydro-6-(methylsulfonyl)-2-phenyl-
CID 514901
3-Benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine
CID 164594069
6-chloro-2-(3,4-dichlorophenyl)-2H-pyrano[2,3-b]pyridine
CID 13567758

Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine?
The IUPAC name of 6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine (CID 514905) is 6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine.
What is the SMILES notation for 6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine?
The canonical SMILES for 6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine is CCCCSc1cnc2c(c1)CCC(c1ccc(Cl)c(Cl)c1)O2.
What is the InChIKey of 6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine?
The InChIKey is XJVXACYZTOBQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NOS/c1-2-3-8-23-14-9-13-5-7-17(22-18(13)21-11-14)12-4-6-15(19)16(20)10-12/h4,6,9-11,17H,2-3,5,7-8H2,1H3.
What are the key properties of 6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine?
6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine has a molecular weight of 368.33 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine is sourced from PubChem (CID 514905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).