3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine

C27H27Br6O2PS4 — CID 158426723

IUPAC3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine
SMILESBrBr.Brc1cccc(SSc2cccc(Br)c2)c1.COS(=O)c1cccc(Br)c1.CPC.Sc1cccc(Br)c1
InChIInChI=1S/C12H8Br2S2.C7H7BrO2S.C6H5BrS.C2H7P.Br2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12;1-10-11(9)7-4-2-3-6(8)5-7;7-5-2-1-3-6(8)4-5;1-3-2;1-2/h1-8H;2-5H,1H3;1-4,8H;3H,1-2H3;
InChIKeyHBDGDLRNVPSRIX-UHFFFAOYSA-N
MW1022.18 g/mol
LogP13.48
Rot. Bonds5

About 3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine

3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine (PubChem CID 158426723) has the molecular formula C27H27Br6O2PS4 and a molecular weight of 1022.18 g/mol. Its IUPAC name is 3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine.

Molecular Properties

Compound Name3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine
PubChem CID158426723
Molecular FormulaC27H27Br6O2PS4
Molecular Weight1022.18 g/mol
Exact Mass1015.57
IUPAC Name3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine
SMILESBrBr.Brc1cccc(SSc2cccc(Br)c2)c1.COS(=O)c1cccc(Br)c1.CPC.Sc1cccc(Br)c1
InChIInChI=1S/C12H8Br2S2.C7H7BrO2S.C6H5BrS.C2H7P.Br2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12;1-10-11(9)7-4-2-3-6(8)5-7;7-5-2-1-3-6(8)4-5;1-3-2;1-2/h1-8H;2-5H,1H3;1-4,8H;3H,1-2H3;
InChIKeyHBDGDLRNVPSRIX-UHFFFAOYSA-N
XLogP13.48
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.18
LogP ≤ 513.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine?
The IUPAC name of 3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine (CID 158426723) is 3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine.
What is the SMILES notation for 3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine?
The canonical SMILES for 3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine is BrBr.Brc1cccc(SSc2cccc(Br)c2)c1.COS(=O)c1cccc(Br)c1.CPC.Sc1cccc(Br)c1.
What is the InChIKey of 3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine?
The InChIKey is HBDGDLRNVPSRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2S2.C7H7BrO2S.C6H5BrS.C2H7P.Br2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12;1-10-11(9)7-4-2-3-6(8)5-7;7-5-2-1-3-6(8)4-5;1-3-2;1-2/h1-8H;2-5H,1H3;1-4,8H;3H,1-2H3;.
What are the key properties of 3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine?
3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine has a molecular weight of 1022.18 g/mol, XLogP of 13.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzenethiol;1-bromo-3-[(3-bromophenyl)disulfanyl]benzene;dimethylphosphane;methyl 3-bromobenzenesulfinate;molecular bromine is sourced from PubChem (CID 158426723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).