1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane

C9H18Cl2OS2 — CID 86088157

IUPAC1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane
SMILESClCCCSCCOCCSCCCl
InChIInChI=1S/C9H18Cl2OS2/c10-2-1-6-13-8-4-12-5-9-14-7-3-11/h1-9H2
InChIKeyYOBXSBPCGUGRDK-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.34
Rot. Bonds11

About 1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane

1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane (PubChem CID 86088157) has the molecular formula C9H18Cl2OS2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane.

Molecular Properties

Compound Name1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane
PubChem CID86088157
Molecular FormulaC9H18Cl2OS2
Molecular Weight277.28 g/mol
Exact Mass276.02
IUPAC Name1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane
SMILESClCCCSCCOCCSCCCl
InChIInChI=1S/C9H18Cl2OS2/c10-2-1-6-13-8-4-12-5-9-14-7-3-11/h1-9H2
InChIKeyYOBXSBPCGUGRDK-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane?
The IUPAC name of 1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane (CID 86088157) is 1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane.
What is the SMILES notation for 1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane?
The canonical SMILES for 1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane is ClCCCSCCOCCSCCCl.
What is the InChIKey of 1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane?
The InChIKey is YOBXSBPCGUGRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl2OS2/c10-2-1-6-13-8-4-12-5-9-14-7-3-11/h1-9H2.
What are the key properties of 1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane?
1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane has a molecular weight of 277.28 g/mol, XLogP of 3.34, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-[2-(2-chloroethylsulfanyl)ethoxy]ethylsulfanyl]propane is sourced from PubChem (CID 86088157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).