2-[bis(phenylsulfanyl)methyl]-4-bromophenol

C19H15BrOS2 — CID 11729132

IUPAC2-[bis(phenylsulfanyl)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H15BrOS2/c20-14-11-12-18(21)17(13-14)19(22-15-7-3-1-4-8-15)23-16-9-5-2-6-10-16/h1-13,19,21H
InChIKeyGXZRGOVNVGNBPD-UHFFFAOYSA-N
MW403.37 g/mol
LogP6.74
Rot. Bonds5

About 2-[bis(phenylsulfanyl)methyl]-4-bromophenol

2-[bis(phenylsulfanyl)methyl]-4-bromophenol (PubChem CID 11729132) has the molecular formula C19H15BrOS2 and a molecular weight of 403.37 g/mol. Its IUPAC name is 2-[bis(phenylsulfanyl)methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[bis(phenylsulfanyl)methyl]-4-bromophenol
PubChem CID11729132
Molecular FormulaC19H15BrOS2
Molecular Weight403.37 g/mol
Exact Mass401.97
IUPAC Name2-[bis(phenylsulfanyl)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H15BrOS2/c20-14-11-12-18(21)17(13-14)19(22-15-7-3-1-4-8-15)23-16-9-5-2-6-10-16/h1-13,19,21H
InChIKeyGXZRGOVNVGNBPD-UHFFFAOYSA-N
XLogP6.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.37
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[bis(phenylsulfanyl)methyl]-4-bromophenol?
The IUPAC name of 2-[bis(phenylsulfanyl)methyl]-4-bromophenol (CID 11729132) is 2-[bis(phenylsulfanyl)methyl]-4-bromophenol.
What is the SMILES notation for 2-[bis(phenylsulfanyl)methyl]-4-bromophenol?
The canonical SMILES for 2-[bis(phenylsulfanyl)methyl]-4-bromophenol is Oc1ccc(Br)cc1C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 2-[bis(phenylsulfanyl)methyl]-4-bromophenol?
The InChIKey is GXZRGOVNVGNBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrOS2/c20-14-11-12-18(21)17(13-14)19(22-15-7-3-1-4-8-15)23-16-9-5-2-6-10-16/h1-13,19,21H.
What are the key properties of 2-[bis(phenylsulfanyl)methyl]-4-bromophenol?
2-[bis(phenylsulfanyl)methyl]-4-bromophenol has a molecular weight of 403.37 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(phenylsulfanyl)methyl]-4-bromophenol is sourced from PubChem (CID 11729132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).