1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene

C30H22S4 — CID 21413042

IUPAC1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
SMILESc1ccc(Sc2cccc(Sc3cccc(Sc4cccc(Sc5ccccc5)c4)c3)c2)cc1
InChIInChI=1S/C30H22S4/c1-3-10-23(11-4-1)31-25-14-7-16-27(20-25)33-29-18-9-19-30(22-29)34-28-17-8-15-26(21-28)32-24-12-5-2-6-13-24/h1-22H
InChIKeyVQHPVBXNVFRDGS-UHFFFAOYSA-N
MW510.77 g/mol
LogP10.29
Rot. Bonds8

About 1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene

1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene (PubChem CID 21413042) has the molecular formula C30H22S4 and a molecular weight of 510.77 g/mol. Its IUPAC name is 1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene.

Molecular Properties

Compound Name1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
PubChem CID21413042
Molecular FormulaC30H22S4
Molecular Weight510.77 g/mol
Exact Mass510.06
IUPAC Name1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
SMILESc1ccc(Sc2cccc(Sc3cccc(Sc4cccc(Sc5ccccc5)c4)c3)c2)cc1
InChIInChI=1S/C30H22S4/c1-3-10-23(11-4-1)31-25-14-7-16-27(20-25)33-29-18-9-19-30(22-29)34-28-17-8-15-26(21-28)32-24-12-5-2-6-13-24/h1-22H
InChIKeyVQHPVBXNVFRDGS-UHFFFAOYSA-N
XLogP10.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene?
The IUPAC name of 1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene (CID 21413042) is 1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene.
What is the SMILES notation for 1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene?
The canonical SMILES for 1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene is c1ccc(Sc2cccc(Sc3cccc(Sc4cccc(Sc5ccccc5)c4)c3)c2)cc1.
What is the InChIKey of 1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene?
The InChIKey is VQHPVBXNVFRDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22S4/c1-3-10-23(11-4-1)31-25-14-7-16-27(20-25)33-29-18-9-19-30(22-29)34-28-17-8-15-26(21-28)32-24-12-5-2-6-13-24/h1-22H.
What are the key properties of 1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene?
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene has a molecular weight of 510.77 g/mol, XLogP of 10.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene is sourced from PubChem (CID 21413042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).