1-chloro-4-(2-chloroethylsulfanyl)butane

C6H12Cl2S — CID 528233

IUPAC1-chloro-4-(2-chloroethylsulfanyl)butane
SMILESClCCCCSCCCl
InChIInChI=1S/C6H12Cl2S/c7-3-1-2-5-9-6-4-8/h1-6H2
InChIKeyYVIBABWKOTUTDX-UHFFFAOYSA-N
MW187.13 g/mol
LogP2.98
Rot. Bonds6

About 1-chloro-4-(2-chloroethylsulfanyl)butane

1-chloro-4-(2-chloroethylsulfanyl)butane (PubChem CID 528233) has the molecular formula C6H12Cl2S and a molecular weight of 187.13 g/mol. Its IUPAC name is 1-chloro-4-(2-chloroethylsulfanyl)butane.

Molecular Properties

Compound Name1-chloro-4-(2-chloroethylsulfanyl)butane
PubChem CID528233
Molecular FormulaC6H12Cl2S
Molecular Weight187.13 g/mol
Exact Mass186.00
IUPAC Name1-chloro-4-(2-chloroethylsulfanyl)butane
SMILESClCCCCSCCCl
InChIInChI=1S/C6H12Cl2S/c7-3-1-2-5-9-6-4-8/h1-6H2
InChIKeyYVIBABWKOTUTDX-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.13
LogP ≤ 52.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-chloroethylsulfanyl)butane?
The IUPAC name of 1-chloro-4-(2-chloroethylsulfanyl)butane (CID 528233) is 1-chloro-4-(2-chloroethylsulfanyl)butane.
What is the SMILES notation for 1-chloro-4-(2-chloroethylsulfanyl)butane?
The canonical SMILES for 1-chloro-4-(2-chloroethylsulfanyl)butane is ClCCCCSCCCl.
What is the InChIKey of 1-chloro-4-(2-chloroethylsulfanyl)butane?
The InChIKey is YVIBABWKOTUTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2S/c7-3-1-2-5-9-6-4-8/h1-6H2.
What are the key properties of 1-chloro-4-(2-chloroethylsulfanyl)butane?
1-chloro-4-(2-chloroethylsulfanyl)butane has a molecular weight of 187.13 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-chloroethylsulfanyl)butane is sourced from PubChem (CID 528233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).