(2-phenylthiochromen-1-yl) perchlorate

C15H11ClO4S — CID 12957319

IUPAC(2-phenylthiochromen-1-yl) perchlorate
SMILES[O-][Cl+3]([O-])([O-])OS1=C(c2ccccc2)C=Cc2ccccc21
InChIInChI=1S/C15H11ClO4S/c17-16(18,19)20-21-14-9-5-4-8-13(14)10-11-15(21)12-6-2-1-3-7-12/h1-11H
InChIKeyZLRSEKJIANDSIB-UHFFFAOYSA-N
MW322.77 g/mol
LogP0.39
Rot. Bonds3

About (2-phenylthiochromen-1-yl) perchlorate

(2-phenylthiochromen-1-yl) perchlorate (PubChem CID 12957319) has the molecular formula C15H11ClO4S and a molecular weight of 322.77 g/mol. Its IUPAC name is (2-phenylthiochromen-1-yl) perchlorate.

Molecular Properties

Compound Name(2-phenylthiochromen-1-yl) perchlorate
PubChem CID12957319
Molecular FormulaC15H11ClO4S
Molecular Weight322.77 g/mol
Exact Mass322.01
IUPAC Name(2-phenylthiochromen-1-yl) perchlorate
SMILES[O-][Cl+3]([O-])([O-])OS1=C(c2ccccc2)C=Cc2ccccc21
InChIInChI=1S/C15H11ClO4S/c17-16(18,19)20-21-14-9-5-4-8-13(14)10-11-15(21)12-6-2-1-3-7-12/h1-11H
InChIKeyZLRSEKJIANDSIB-UHFFFAOYSA-N
XLogP0.39
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate
CID 134911230
(3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate
CID 134909932
[2-(4-methoxyphenyl)-6-methyl-4-phenylthiopyran-1-yl] perchlorate
CID 13348947
11-iminobenzo[b][1]benzothiepine
CID 21415417
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
[5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
CID 134908558
1,1'-biphenyl;λ2-stannane;dihydrochloride
CID 173025942
[3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
CID 134908943
benzene;tris(1,1'-biphenyl)
CID 162155747
[2-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol
CID 18626557
1,1,2-triphenylindene
CID 102483924
1,1'-biphenyl cyanide
CID 160660269

Frequently Asked Questions

What is the IUPAC name of (2-phenylthiochromen-1-yl) perchlorate?
The IUPAC name of (2-phenylthiochromen-1-yl) perchlorate (CID 12957319) is (2-phenylthiochromen-1-yl) perchlorate.
What is the SMILES notation for (2-phenylthiochromen-1-yl) perchlorate?
The canonical SMILES for (2-phenylthiochromen-1-yl) perchlorate is [O-][Cl+3]([O-])([O-])OS1=C(c2ccccc2)C=Cc2ccccc21.
What is the InChIKey of (2-phenylthiochromen-1-yl) perchlorate?
The InChIKey is ZLRSEKJIANDSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO4S/c17-16(18,19)20-21-14-9-5-4-8-13(14)10-11-15(21)12-6-2-1-3-7-12/h1-11H.
What are the key properties of (2-phenylthiochromen-1-yl) perchlorate?
(2-phenylthiochromen-1-yl) perchlorate has a molecular weight of 322.77 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylthiochromen-1-yl) perchlorate is sourced from PubChem (CID 12957319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).