1-[2-(2-chloroethylsulfanyl)ethoxy]butane

C8H17ClOS — CID 112692889

IUPAC1-[2-(2-chloroethylsulfanyl)ethoxy]butane
SMILESCCCCOCCSCCCl
InChIInChI=1S/C8H17ClOS/c1-2-3-5-10-6-8-11-7-4-9/h2-8H2,1H3
InChIKeyIYKKGDNMXOSFGT-UHFFFAOYSA-N
MW196.74 g/mol
LogP2.78
Rot. Bonds8

About 1-[2-(2-chloroethylsulfanyl)ethoxy]butane

1-[2-(2-chloroethylsulfanyl)ethoxy]butane (PubChem CID 112692889) has the molecular formula C8H17ClOS and a molecular weight of 196.74 g/mol. Its IUPAC name is 1-[2-(2-chloroethylsulfanyl)ethoxy]butane.

Molecular Properties

Compound Name1-[2-(2-chloroethylsulfanyl)ethoxy]butane
PubChem CID112692889
Molecular FormulaC8H17ClOS
Molecular Weight196.74 g/mol
Exact Mass196.07
IUPAC Name1-[2-(2-chloroethylsulfanyl)ethoxy]butane
SMILESCCCCOCCSCCCl
InChIInChI=1S/C8H17ClOS/c1-2-3-5-10-6-8-11-7-4-9/h2-8H2,1H3
InChIKeyIYKKGDNMXOSFGT-UHFFFAOYSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.74
LogP ≤ 52.78
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-[2-(2-chloroethylsulfanyl)ethoxy]butane?
The IUPAC name of 1-[2-(2-chloroethylsulfanyl)ethoxy]butane (CID 112692889) is 1-[2-(2-chloroethylsulfanyl)ethoxy]butane.
What is the SMILES notation for 1-[2-(2-chloroethylsulfanyl)ethoxy]butane?
The canonical SMILES for 1-[2-(2-chloroethylsulfanyl)ethoxy]butane is CCCCOCCSCCCl.
What is the InChIKey of 1-[2-(2-chloroethylsulfanyl)ethoxy]butane?
The InChIKey is IYKKGDNMXOSFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClOS/c1-2-3-5-10-6-8-11-7-4-9/h2-8H2,1H3.
What are the key properties of 1-[2-(2-chloroethylsulfanyl)ethoxy]butane?
1-[2-(2-chloroethylsulfanyl)ethoxy]butane has a molecular weight of 196.74 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroethylsulfanyl)ethoxy]butane is sourced from PubChem (CID 112692889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).