1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene

C32H56Br2S2 — CID 146260591

IUPAC1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
SMILESCCCCCCCCCCCCSc1cc(CBr)c(SCCCCCCCCCCCC)cc1CBr
InChIInChI=1S/C32H56Br2S2/c1-3-5-7-9-11-13-15-17-19-21-23-35-31-25-30(28-34)32(26-29(31)27-33)36-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3
InChIKeyJIPABUOWTWLJLD-UHFFFAOYSA-N
MW664.74 g/mol
LogP13.50
Rot. Bonds26

About 1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene

1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene (PubChem CID 146260591) has the molecular formula C32H56Br2S2 and a molecular weight of 664.74 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene.

Molecular Properties

Compound Name1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
PubChem CID146260591
Molecular FormulaC32H56Br2S2
Molecular Weight664.74 g/mol
Exact Mass662.22
IUPAC Name1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
SMILESCCCCCCCCCCCCSc1cc(CBr)c(SCCCCCCCCCCCC)cc1CBr
InChIInChI=1S/C32H56Br2S2/c1-3-5-7-9-11-13-15-17-19-21-23-35-31-25-30(28-34)32(26-29(31)27-33)36-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3
InChIKeyJIPABUOWTWLJLD-UHFFFAOYSA-N
XLogP13.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.74
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene
CID 146260595
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol
CID 53240749
4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
CID 101039808
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine
CID 107761489
5-bromo-2-octylsulfanylaniline
CID 43306029
5-bromo-2-decylsulfanylaniline
CID 55222801
1,4-bis(bromomethyl)-2,5-didodecylbenzene
CID 11017447
1,2,3-tris(octylsulfanyl)-5-propylbenzene
CID 90985157

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene?
The IUPAC name of 1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene (CID 146260591) is 1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene.
What is the SMILES notation for 1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene?
The canonical SMILES for 1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene is CCCCCCCCCCCCSc1cc(CBr)c(SCCCCCCCCCCCC)cc1CBr.
What is the InChIKey of 1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene?
The InChIKey is JIPABUOWTWLJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56Br2S2/c1-3-5-7-9-11-13-15-17-19-21-23-35-31-25-30(28-34)32(26-29(31)27-33)36-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27-28H2,1-2H3.
What are the key properties of 1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene?
1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene has a molecular weight of 664.74 g/mol, XLogP of 13.50, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene is sourced from PubChem (CID 146260591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).