1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene

C17H18Br2S2 — CID 4084287

IUPAC1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene
SMILESBrc1ccc(CSCCCSCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18Br2S2/c18-16-6-2-14(3-7-16)12-20-10-1-11-21-13-15-4-8-17(19)9-5-15/h2-9H,1,10-13H2
InChIKeyKIURGEWFIANEKY-UHFFFAOYSA-N
MW446.27 g/mol
LogP6.77
Rot. Bonds8

About 1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene

1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene (PubChem CID 4084287) has the molecular formula C17H18Br2S2 and a molecular weight of 446.27 g/mol. Its IUPAC name is 1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene
PubChem CID4084287
Molecular FormulaC17H18Br2S2
Molecular Weight446.27 g/mol
Exact Mass443.92
IUPAC Name1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene
SMILESBrc1ccc(CSCCCSCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18Br2S2/c18-16-6-2-14(3-7-16)12-20-10-1-11-21-13-15-4-8-17(19)9-5-15/h2-9H,1,10-13H2
InChIKeyKIURGEWFIANEKY-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.27
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene
CID 78790399
1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene
CID 141294018
1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene
CID 114790074
3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 78912115
2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
CID 3289293
1-bromo-4-[2-(4-bromophenyl)ethyl]benzene
CID 12594240
3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914111
[4-(heptylsulfanylmethyl)phenyl]methanamine
CID 66988842
1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
CID 86059258
2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide
CID 967739

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene?
The IUPAC name of 1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene (CID 4084287) is 1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene.
What is the SMILES notation for 1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene?
The canonical SMILES for 1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene is Brc1ccc(CSCCCSCc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene?
The InChIKey is KIURGEWFIANEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2S2/c18-16-6-2-14(3-7-16)12-20-10-1-11-21-13-15-4-8-17(19)9-5-15/h2-9H,1,10-13H2.
What are the key properties of 1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene?
1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene has a molecular weight of 446.27 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene is sourced from PubChem (CID 4084287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).