3,3-bis(phenylsulfanyl)propylbenzene

C21H20S2 — CID 11078227

IUPAC3,3-bis(phenylsulfanyl)propylbenzene
SMILESc1ccc(CCC(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C21H20S2/c1-4-10-18(11-5-1)16-17-21(22-19-12-6-2-7-13-19)23-20-14-8-3-9-15-20/h1-15,21H,16-17H2
InChIKeyIYKHCXFDCHOYSX-UHFFFAOYSA-N
MW336.53 g/mol
LogP6.53
Rot. Bonds7

About 3,3-bis(phenylsulfanyl)propylbenzene

3,3-bis(phenylsulfanyl)propylbenzene (PubChem CID 11078227) has the molecular formula C21H20S2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 3,3-bis(phenylsulfanyl)propylbenzene.

Molecular Properties

Compound Name3,3-bis(phenylsulfanyl)propylbenzene
PubChem CID11078227
Molecular FormulaC21H20S2
Molecular Weight336.53 g/mol
Exact Mass336.10
IUPAC Name3,3-bis(phenylsulfanyl)propylbenzene
SMILESc1ccc(CCC(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C21H20S2/c1-4-10-18(11-5-1)16-17-21(22-19-12-6-2-7-13-19)23-20-14-8-3-9-15-20/h1-15,21H,16-17H2
InChIKeyIYKHCXFDCHOYSX-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.53
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(phenylsulfanyl)propylbenzene?
The IUPAC name of 3,3-bis(phenylsulfanyl)propylbenzene (CID 11078227) is 3,3-bis(phenylsulfanyl)propylbenzene.
What is the SMILES notation for 3,3-bis(phenylsulfanyl)propylbenzene?
The canonical SMILES for 3,3-bis(phenylsulfanyl)propylbenzene is c1ccc(CCC(Sc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of 3,3-bis(phenylsulfanyl)propylbenzene?
The InChIKey is IYKHCXFDCHOYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20S2/c1-4-10-18(11-5-1)16-17-21(22-19-12-6-2-7-13-19)23-20-14-8-3-9-15-20/h1-15,21H,16-17H2.
What are the key properties of 3,3-bis(phenylsulfanyl)propylbenzene?
3,3-bis(phenylsulfanyl)propylbenzene has a molecular weight of 336.53 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(phenylsulfanyl)propylbenzene is sourced from PubChem (CID 11078227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).