1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene

C12H3BrCl6S2 — CID 87271159

IUPAC1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene
SMILESClc1cc(Br)ccc1SSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3BrCl6S2/c13-4-1-2-6(5(14)3-4)20-21-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
InChIKeyAMOOEECRNCEVTF-UHFFFAOYSA-N
MW503.91 g/mol
LogP9.17
Rot. Bonds3

About 1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene

1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene (PubChem CID 87271159) has the molecular formula C12H3BrCl6S2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene
PubChem CID87271159
Molecular FormulaC12H3BrCl6S2
Molecular Weight503.91 g/mol
Exact Mass499.70
IUPAC Name1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene
SMILESClc1cc(Br)ccc1SSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3BrCl6S2/c13-4-1-2-6(5(14)3-4)20-21-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
InChIKeyAMOOEECRNCEVTF-UHFFFAOYSA-N
XLogP9.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-chloro-1-(4-chlorophenyl)sulfanylbenzene
CID 91876660
(4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate
CID 141295018
4-bromo-2-[(5-bromo-2-methylphenyl)disulfanyl]-1-methylbenzene
CID 90249045
2-(4-bromo-2-chlorophenyl)-3-methylpentan-2-ol
CID 82779190
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
4-(4-bromophenyl)sulfanyl-3-chloroaniline
CID 43345337
4-bromo-2-chloro-N-methylsulfanylaniline
CID 143994558
4-bromo-2-chloro-N-propan-2-ylaniline
CID 43236856
4-bromo-2-chloro-1-(difluoromethoxy)benzene
CID 46311538
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-5-chlorothiophene
CID 63441426
4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene
CID 147030945
(4-bromo-2-chlorophenyl)-(4-bromophenyl)methanamine
CID 43805136

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene (CID 87271159) is 1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene is Clc1cc(Br)ccc1SSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene?
The InChIKey is AMOOEECRNCEVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3BrCl6S2/c13-4-1-2-6(5(14)3-4)20-21-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H.
What are the key properties of 1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene?
1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene has a molecular weight of 503.91 g/mol, XLogP of 9.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)disulfanyl]-2,3,4,5,6-pentachlorobenzene is sourced from PubChem (CID 87271159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).