1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane

C18H28Cl2S2 — CID 101120747

IUPAC1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane
SMILESClC12CCC(CSSCC34CCC(Cl)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C18H28Cl2S2/c19-17-7-1-15(2-8-17,3-9-17)13-21-22-14-16-4-10-18(20,11-5-16)12-6-16/h1-14H2
InChIKeyYFFUVQBQLWQKOZ-UHFFFAOYSA-N
MW379.46 g/mol
LogP7.03
Rot. Bonds5

About 1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane

1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane (PubChem CID 101120747) has the molecular formula C18H28Cl2S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane
PubChem CID101120747
Molecular FormulaC18H28Cl2S2
Molecular Weight379.46 g/mol
Exact Mass378.10
IUPAC Name1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane
SMILESClC12CCC(CSSCC34CCC(Cl)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C18H28Cl2S2/c19-17-7-1-15(2-8-17,3-9-17)13-21-22-14-16-4-10-18(20,11-5-16)12-6-16/h1-14H2
InChIKeyYFFUVQBQLWQKOZ-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 57.03
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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane?
The IUPAC name of 1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane (CID 101120747) is 1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane is ClC12CCC(CSSCC34CCC(Cl)(CC3)CC4)(CC1)CC2.
What is the InChIKey of 1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane?
The InChIKey is YFFUVQBQLWQKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2S2/c19-17-7-1-15(2-8-17,3-9-17)13-21-22-14-16-4-10-18(20,11-5-16)12-6-16/h1-14H2.
What are the key properties of 1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane?
1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane has a molecular weight of 379.46 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[[(4-chloro-1-bicyclo[2.2.2]octanyl)methyldisulfanyl]methyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 101120747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).