1-chloro-12-(12-chlorododecylsulfanyl)dodecane

C24H48Cl2S — CID 89154844

IUPAC1-chloro-12-(12-chlorododecylsulfanyl)dodecane
SMILESClCCCCCCCCCCCCSCCCCCCCCCCCCCl
InChIInChI=1S/C24H48Cl2S/c25-21-17-13-9-5-1-3-7-11-15-19-23-27-24-20-16-12-8-4-2-6-10-14-18-22-26/h1-24H2
InChIKeyWERBASCJRQCPNN-UHFFFAOYSA-N
MW439.62 g/mol
LogP10.00
Rot. Bonds24

About 1-chloro-12-(12-chlorododecylsulfanyl)dodecane

1-chloro-12-(12-chlorododecylsulfanyl)dodecane (PubChem CID 89154844) has the molecular formula C24H48Cl2S and a molecular weight of 439.62 g/mol. Its IUPAC name is 1-chloro-12-(12-chlorododecylsulfanyl)dodecane.

Molecular Properties

Compound Name1-chloro-12-(12-chlorododecylsulfanyl)dodecane
PubChem CID89154844
Molecular FormulaC24H48Cl2S
Molecular Weight439.62 g/mol
Exact Mass438.29
IUPAC Name1-chloro-12-(12-chlorododecylsulfanyl)dodecane
SMILESClCCCCCCCCCCCCSCCCCCCCCCCCCCl
InChIInChI=1S/C24H48Cl2S/c25-21-17-13-9-5-1-3-7-11-15-19-23-27-24-20-16-12-8-4-2-6-10-14-18-22-26/h1-24H2
InChIKeyWERBASCJRQCPNN-UHFFFAOYSA-N
XLogP10.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-12-(12-chlorododecylsulfanyl)dodecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-12-(12-chlorododecylsulfanyl)dodecane?
The IUPAC name of 1-chloro-12-(12-chlorododecylsulfanyl)dodecane (CID 89154844) is 1-chloro-12-(12-chlorododecylsulfanyl)dodecane.
What is the SMILES notation for 1-chloro-12-(12-chlorododecylsulfanyl)dodecane?
The canonical SMILES for 1-chloro-12-(12-chlorododecylsulfanyl)dodecane is ClCCCCCCCCCCCCSCCCCCCCCCCCCCl.
What is the InChIKey of 1-chloro-12-(12-chlorododecylsulfanyl)dodecane?
The InChIKey is WERBASCJRQCPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48Cl2S/c25-21-17-13-9-5-1-3-7-11-15-19-23-27-24-20-16-12-8-4-2-6-10-14-18-22-26/h1-24H2.
What are the key properties of 1-chloro-12-(12-chlorododecylsulfanyl)dodecane?
1-chloro-12-(12-chlorododecylsulfanyl)dodecane has a molecular weight of 439.62 g/mol, XLogP of 10.00, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-12-(12-chlorododecylsulfanyl)dodecane is sourced from PubChem (CID 89154844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).