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

C10H20Cl2OS2 — CID 86088158

IUPAC1-chloro-3-[2-[2-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane
SMILESClCCCSCCOCCSCCCCl
InChIInChI=1S/C10H20Cl2OS2/c11-3-1-7-14-9-5-13-6-10-15-8-2-4-12/h1-10H2
InChIKeySNJWALBVDPAWLN-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.73
Rot. Bonds12

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

1-chloro-3-[2-[2-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane (PubChem CID 86088158) has the molecular formula C10H20Cl2OS2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-chloro-3-[2-[2-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane.

Molecular Properties

Compound Name1-chloro-3-[2-[2-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane
PubChem CID86088158
Molecular FormulaC10H20Cl2OS2
Molecular Weight291.31 g/mol
Exact Mass290.03
IUPAC Name1-chloro-3-[2-[2-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane
SMILESClCCCSCCOCCSCCCCl
InChIInChI=1S/C10H20Cl2OS2/c11-3-1-7-14-9-5-13-6-10-15-8-2-4-12/h1-10H2
InChIKeySNJWALBVDPAWLN-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.73
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-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane?
The IUPAC name of 1-chloro-3-[2-[2-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane (CID 86088158) is 1-chloro-3-[2-[2-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane.
What is the SMILES notation for 1-chloro-3-[2-[2-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane?
The canonical SMILES for 1-chloro-3-[2-[2-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane is ClCCCSCCOCCSCCCCl.
What is the InChIKey of 1-chloro-3-[2-[2-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane?
The InChIKey is SNJWALBVDPAWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20Cl2OS2/c11-3-1-7-14-9-5-13-6-10-15-8-2-4-12/h1-10H2.
What are the key properties of 1-chloro-3-[2-[2-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane?
1-chloro-3-[2-[2-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane has a molecular weight of 291.31 g/mol, XLogP of 3.73, 12 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-(3-chloropropylsulfanyl)ethoxy]ethylsulfanyl]propane is sourced from PubChem (CID 86088158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).