4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione

C17H10S3 — CID 14173520

IUPAC4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione
SMILESS=c1cc(-c2ccccc2)c2sc3ccccc3c2s1
InChIInChI=1S/C17H10S3/c18-15-10-13(11-6-2-1-3-7-11)17-16(20-15)12-8-4-5-9-14(12)19-17/h1-10H
InChIKeyGRXHYFWGNORNTI-UHFFFAOYSA-N
MW310.47 g/mol
LogP6.51
Rot. Bonds1

About 4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione

4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione (PubChem CID 14173520) has the molecular formula C17H10S3 and a molecular weight of 310.47 g/mol. Its IUPAC name is 4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione.

Molecular Properties

Compound Name4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione
PubChem CID14173520
Molecular FormulaC17H10S3
Molecular Weight310.47 g/mol
Exact Mass309.99
IUPAC Name4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione
SMILESS=c1cc(-c2ccccc2)c2sc3ccccc3c2s1
InChIInChI=1S/C17H10S3/c18-15-10-13(11-6-2-1-3-7-11)17-16(20-15)12-8-4-5-9-14(12)19-17/h1-10H
InChIKeyGRXHYFWGNORNTI-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.47
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenylthioxanthene-9-thione
CID 175479915
8-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 66661576
2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519950
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
1,4-diphenyldibenzothiophene
CID 145331773
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
N,4-diphenyl-N-[4-(2-phenyldibenzothiophen-4-yl)phenyl]aniline
CID 140919502
N,4-diphenyl-N-[4-[4-(4-phenylphenyl)dibenzothiophen-2-yl]phenyl]aniline
CID 140919485
2-[6-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 170275141
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-phenyl-2,8-bis(3-phenylphenyl)dibenzothiophene
CID 141356979

Frequently Asked Questions

What is the IUPAC name of 4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione?
The IUPAC name of 4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione (CID 14173520) is 4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione.
What is the SMILES notation for 4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione?
The canonical SMILES for 4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione is S=c1cc(-c2ccccc2)c2sc3ccccc3c2s1.
What is the InChIKey of 4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione?
The InChIKey is GRXHYFWGNORNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10S3/c18-15-10-13(11-6-2-1-3-7-11)17-16(20-15)12-8-4-5-9-14(12)19-17/h1-10H.
What are the key properties of 4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione?
4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione has a molecular weight of 310.47 g/mol, XLogP of 6.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylthiopyrano[3,2-b][1]benzothiole-2-thione is sourced from PubChem (CID 14173520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).