2-benzhydrylsulfanylquinoline

C22H17NS — CID 39765800

IUPAC2-benzhydrylsulfanylquinoline
SMILESc1ccc(C(Sc2ccc3ccccc3n2)c2ccccc2)cc1
InChIInChI=1S/C22H17NS/c1-3-10-18(11-4-1)22(19-12-5-2-6-13-19)24-21-16-15-17-9-7-8-14-20(17)23-21/h1-16,22H
InChIKeyBDMBOZGGUVVYJE-UHFFFAOYSA-N
MW327.45 g/mol
LogP6.12
Rot. Bonds4

About 2-benzhydrylsulfanylquinoline

2-benzhydrylsulfanylquinoline (PubChem CID 39765800) has the molecular formula C22H17NS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-benzhydrylsulfanylquinoline.

Molecular Properties

Compound Name2-benzhydrylsulfanylquinoline
PubChem CID39765800
Molecular FormulaC22H17NS
Molecular Weight327.45 g/mol
Exact Mass327.11
IUPAC Name2-benzhydrylsulfanylquinoline
SMILESc1ccc(C(Sc2ccc3ccccc3n2)c2ccccc2)cc1
InChIInChI=1S/C22H17NS/c1-3-10-18(11-4-1)22(19-12-5-2-6-13-19)24-21-16-15-17-9-7-8-14-20(17)23-21/h1-16,22H
InChIKeyBDMBOZGGUVVYJE-UHFFFAOYSA-N
XLogP6.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfanylquinoline?
The IUPAC name of 2-benzhydrylsulfanylquinoline (CID 39765800) is 2-benzhydrylsulfanylquinoline.
What is the SMILES notation for 2-benzhydrylsulfanylquinoline?
The canonical SMILES for 2-benzhydrylsulfanylquinoline is c1ccc(C(Sc2ccc3ccccc3n2)c2ccccc2)cc1.
What is the InChIKey of 2-benzhydrylsulfanylquinoline?
The InChIKey is BDMBOZGGUVVYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NS/c1-3-10-18(11-4-1)22(19-12-5-2-6-13-19)24-21-16-15-17-9-7-8-14-20(17)23-21/h1-16,22H.
What are the key properties of 2-benzhydrylsulfanylquinoline?
2-benzhydrylsulfanylquinoline has a molecular weight of 327.45 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfanylquinoline is sourced from PubChem (CID 39765800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).