1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene

C15H22Br2S2 — CID 146260595

IUPAC1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene
SMILESCCCCCCSc1cc(CBr)c(SC)cc1CBr
InChIInChI=1S/C15H22Br2S2/c1-3-4-5-6-7-19-15-9-12(10-16)14(18-2)8-13(15)11-17/h8-9H,3-7,10-11H2,1-2H3
InChIKeyPGEWLQZALNJYDO-UHFFFAOYSA-N
MW426.28 g/mol
LogP6.87
Rot. Bonds9

About 1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene

1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene (PubChem CID 146260595) has the molecular formula C15H22Br2S2 and a molecular weight of 426.28 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene.

Molecular Properties

Compound Name1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene
PubChem CID146260595
Molecular FormulaC15H22Br2S2
Molecular Weight426.28 g/mol
Exact Mass423.95
IUPAC Name1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene
SMILESCCCCCCSc1cc(CBr)c(SC)cc1CBr
InChIInChI=1S/C15H22Br2S2/c1-3-4-5-6-7-19-15-9-12(10-16)14(18-2)8-13(15)11-17/h8-9H,3-7,10-11H2,1-2H3
InChIKeyPGEWLQZALNJYDO-UHFFFAOYSA-N
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.28
LogP ≤ 56.87
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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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene?
The IUPAC name of 1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene (CID 146260595) is 1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene.
What is the SMILES notation for 1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene?
The canonical SMILES for 1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene is CCCCCCSc1cc(CBr)c(SC)cc1CBr.
What is the InChIKey of 1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene?
The InChIKey is PGEWLQZALNJYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2S2/c1-3-4-5-6-7-19-15-9-12(10-16)14(18-2)8-13(15)11-17/h8-9H,3-7,10-11H2,1-2H3.
What are the key properties of 1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene?
1,4-bis(bromomethyl)-2-hexylsulfanyl-5-methylsulfanylbenzene has a molecular weight of 426.28 g/mol, XLogP of 6.87, 9 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-hexylsulfanyl-5-methylsulfanylbenzene is sourced from PubChem (CID 146260595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).