[2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate

C19H17ClO5S — CID 13348947

IUPAC[2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate
SMILESCOc1ccc(C2=CC(c3ccccc3)=CC(C)=S2O[Cl+3]([O-])([O-])[O-])cc1
InChIInChI=1S/C19H17ClO5S/c1-14-12-17(15-6-4-3-5-7-15)13-19(26(14)25-20(21,22)23)16-8-10-18(24-2)11-9-16/h3-13H,1-2H3
InChIKeyMXKRJAKRHNIHJH-UHFFFAOYSA-N
MW392.86 g/mol
LogP1.42
Rot. Bonds5

About [2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate

[2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate (PubChem CID 13348947) has the molecular formula C19H17ClO5S and a molecular weight of 392.86 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate
PubChem CID13348947
Molecular FormulaC19H17ClO5S
Molecular Weight392.86 g/mol
Exact Mass392.05
IUPAC Name[2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate
SMILESCOc1ccc(C2=CC(c3ccccc3)=CC(C)=S2O[Cl+3]([O-])([O-])[O-])cc1
InChIInChI=1S/C19H17ClO5S/c1-14-12-17(15-6-4-3-5-7-15)13-19(26(14)25-20(21,22)23)16-8-10-18(24-2)11-9-16/h3-13H,1-2H3
InChIKeyMXKRJAKRHNIHJH-UHFFFAOYSA-N
XLogP1.42
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
1-methoxy-4-phenylbenzene cyanide
CID 159561637
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
2-methoxy-6-phenylnaphthalene
CID 11253308
[(4-methoxyphenyl)-(4-methylphenyl)-phenyl-λ4-sulfanyl] perchlorate
CID 139628814
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium perchlorate
CID 2884638
sulfanium;fluoroform;1-methoxy-4-(4-phenylphenyl)benzene
CID 162208171
1-methoxy-4-phenylbenzene;4-(4-methoxyphenyl)phenol
CID 69347648
1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene
CID 10017114
2-methoxynaphthalene;2-phenylnaphthalene
CID 173269029

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate?
The IUPAC name of [2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate (CID 13348947) is [2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate.
What is the SMILES notation for [2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate?
The canonical SMILES for [2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate is COc1ccc(C2=CC(c3ccccc3)=CC(C)=S2O[Cl+3]([O-])([O-])[O-])cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate?
The InChIKey is MXKRJAKRHNIHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO5S/c1-14-12-17(15-6-4-3-5-7-15)13-19(26(14)25-20(21,22)23)16-8-10-18(24-2)11-9-16/h3-13H,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate?
[2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate has a molecular weight of 392.86 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate is sourced from PubChem (CID 13348947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).