3-phenyl-2-phenylsulfanyl-1-benzothiophene

C20H14S2 — CID 12687303

IUPAC3-phenyl-2-phenylsulfanyl-1-benzothiophene
SMILESc1ccc(Sc2sc3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C20H14S2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)22-20(19)21-16-11-5-2-6-12-16/h1-14H
InChIKeyQCZKNYLOPYCYBN-UHFFFAOYSA-N
MW318.47 g/mol
LogP6.72
Rot. Bonds3

About 3-phenyl-2-phenylsulfanyl-1-benzothiophene

3-phenyl-2-phenylsulfanyl-1-benzothiophene (PubChem CID 12687303) has the molecular formula C20H14S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-phenyl-2-phenylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name3-phenyl-2-phenylsulfanyl-1-benzothiophene
PubChem CID12687303
Molecular FormulaC20H14S2
Molecular Weight318.47 g/mol
Exact Mass318.05
IUPAC Name3-phenyl-2-phenylsulfanyl-1-benzothiophene
SMILESc1ccc(Sc2sc3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C20H14S2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)22-20(19)21-16-11-5-2-6-12-16/h1-14H
InChIKeyQCZKNYLOPYCYBN-UHFFFAOYSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.47
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-3-(2-phenyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 15625929
2,2,2-trifluoro-1-(3-phenyl-1-benzothiophen-2-yl)ethanone
CID 132576562
trimethyl-(3-phenylsulfanyl-1-benzothiophen-2-yl)silane
CID 102189384
5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole
CID 11165166
2-phenylsulfanylthioxanthen-9-one
CID 66915289
2-(3-phenyl-1-benzothiophen-2-yl)-9H-carbazole
CID 142748705
2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene
CID 166447525
1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole
CID 166872383
4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole
CID 176743888
1-phenyldibenzothiophene;hydrobromide
CID 174679709
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426465

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-phenylsulfanyl-1-benzothiophene?
The IUPAC name of 3-phenyl-2-phenylsulfanyl-1-benzothiophene (CID 12687303) is 3-phenyl-2-phenylsulfanyl-1-benzothiophene.
What is the SMILES notation for 3-phenyl-2-phenylsulfanyl-1-benzothiophene?
The canonical SMILES for 3-phenyl-2-phenylsulfanyl-1-benzothiophene is c1ccc(Sc2sc3ccccc3c2-c2ccccc2)cc1.
What is the InChIKey of 3-phenyl-2-phenylsulfanyl-1-benzothiophene?
The InChIKey is QCZKNYLOPYCYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14S2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)22-20(19)21-16-11-5-2-6-12-16/h1-14H.
What are the key properties of 3-phenyl-2-phenylsulfanyl-1-benzothiophene?
3-phenyl-2-phenylsulfanyl-1-benzothiophene has a molecular weight of 318.47 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-phenylsulfanyl-1-benzothiophene is sourced from PubChem (CID 12687303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).