1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene

C16H16Br2S3 — CID 139623444

IUPAC1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene
SMILESCC(Br)Sc1ccc(Sc2ccc(SC(C)Br)cc2)cc1
InChIInChI=1S/C16H16Br2S3/c1-11(17)19-13-3-7-15(8-4-13)21-16-9-5-14(6-10-16)20-12(2)18/h3-12H,1-2H3
InChIKeyFONGNELOBQZYFI-UHFFFAOYSA-N
MW464.31 g/mol
LogP7.50
Rot. Bonds6

About 1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene

1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene (PubChem CID 139623444) has the molecular formula C16H16Br2S3 and a molecular weight of 464.31 g/mol. Its IUPAC name is 1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene
PubChem CID139623444
Molecular FormulaC16H16Br2S3
Molecular Weight464.31 g/mol
Exact Mass461.88
IUPAC Name1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene
SMILESCC(Br)Sc1ccc(Sc2ccc(SC(C)Br)cc2)cc1
InChIInChI=1S/C16H16Br2S3/c1-11(17)19-13-3-7-15(8-4-13)21-16-9-5-14(6-10-16)20-12(2)18/h3-12H,1-2H3
InChIKeyFONGNELOBQZYFI-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.31
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethenylsulfanyl-4-(4-propan-2-ylsulfanylphenyl)sulfanylbenzene
CID 163666912
1-bromo-4-(4-propan-2-yloxyphenyl)sulfanylbenzene
CID 137385958
ethane;1-methylsulfanyl-4-(4-methylsulfanylphenyl)sulfanylbenzene
CID 158374715
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
1-(1-bromoethylsulfanyl)-2-fluorobenzene
CID 70101466
bis(4-propan-2-ylphenyl)-[4-(4-propan-2-ylphenyl)sulfanylphenyl]sulfanium
CID 88530520
4-[4-[4-(3-hydroxybutylsulfanyl)phenyl]sulfanylphenyl]sulfanylbutan-2-ol
CID 162715294
1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane
CID 158378208
1,4-bis[(4-iodophenyl)sulfanyl]benzene
CID 102405852
1,4-bis(dichloromethylsulfanyl)benzene
CID 21224776
4-(4-aminophenyl)sulfanylaniline
CID 8765
[4-(4-arsanylphenyl)sulfanylphenyl]arsane
CID 173131290

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene?
The IUPAC name of 1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene (CID 139623444) is 1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene is CC(Br)Sc1ccc(Sc2ccc(SC(C)Br)cc2)cc1.
What is the InChIKey of 1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene?
The InChIKey is FONGNELOBQZYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2S3/c1-11(17)19-13-3-7-15(8-4-13)21-16-9-5-14(6-10-16)20-12(2)18/h3-12H,1-2H3.
What are the key properties of 1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene?
1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene has a molecular weight of 464.31 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethylsulfanyl)-4-[4-(1-bromoethylsulfanyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 139623444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).