2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline

C20H19NOS2 — CID 14774169

IUPAC2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline
SMILESc1cc(OCc2ccc3ccccc3n2)cc(C2SCCCS2)c1
InChIInChI=1S/C20H19NOS2/c1-2-8-19-15(5-1)9-10-17(21-19)14-22-18-7-3-6-16(13-18)20-23-11-4-12-24-20/h1-3,5-10,13,20H,4,11-12,14H2
InChIKeyIHEXUGMEPJJIHK-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.68
Rot. Bonds4

About 2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline

2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline (PubChem CID 14774169) has the molecular formula C20H19NOS2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline
PubChem CID14774169
Molecular FormulaC20H19NOS2
Molecular Weight353.51 g/mol
Exact Mass353.09
IUPAC Name2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline
SMILESc1cc(OCc2ccc3ccccc3n2)cc(C2SCCCS2)c1
InChIInChI=1S/C20H19NOS2/c1-2-8-19-15(5-1)9-10-17(21-19)14-22-18-7-3-6-16(13-18)20-23-11-4-12-24-20/h1-3,5-10,13,20H,4,11-12,14H2
InChIKeyIHEXUGMEPJJIHK-UHFFFAOYSA-N
XLogP5.68
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(1,3-dioxolan-2-yl)phenoxy]methyl]quinoline
CID 19864853
[3-(quinolin-2-ylmethoxy)phenyl]boronic acid
CID 43327889
2-[[3-(bromomethyl)phenoxy]methyl]quinoline
CID 43324683
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline
CID 18727386
N-[6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]hydroxylamine
CID 54120459
2-(3-methoxyphenyl)-1,3-dithiane
CID 11276210
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline
CID 14650343
2-[[3-[2-(2-methoxycyclopentyl)ethyl]phenoxy]methyl]quinoline
CID 54104151
2-[(3-hexylphenoxy)methyl]quinoline
CID 14349142
6-(quinolin-2-ylmethoxy)naphthalene-2-carbonitrile
CID 23224654

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline (CID 14774169) is 2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline is c1cc(OCc2ccc3ccccc3n2)cc(C2SCCCS2)c1.
What is the InChIKey of 2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline?
The InChIKey is IHEXUGMEPJJIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NOS2/c1-2-8-19-15(5-1)9-10-17(21-19)14-22-18-7-3-6-16(13-18)20-23-11-4-12-24-20/h1-3,5-10,13,20H,4,11-12,14H2.
What are the key properties of 2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline?
2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline has a molecular weight of 353.51 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-dithian-2-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 14774169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).