1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane

C6H10ClF3S2 — CID 116628331

IUPAC1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane
SMILESFC(F)(F)SCCSCCCCl
InChIInChI=1S/C6H10ClF3S2/c7-2-1-3-11-4-5-12-6(8,9)10/h1-5H2
InChIKeyMWIBDRCNOFJXCU-UHFFFAOYSA-N
MW238.73 g/mol
LogP3.60
Rot. Bonds6

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

1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane (PubChem CID 116628331) has the molecular formula C6H10ClF3S2 and a molecular weight of 238.73 g/mol. Its IUPAC name is 1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane.

Molecular Properties

Compound Name1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane
PubChem CID116628331
Molecular FormulaC6H10ClF3S2
Molecular Weight238.73 g/mol
Exact Mass237.99
IUPAC Name1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane
SMILESFC(F)(F)SCCSCCCCl
InChIInChI=1S/C6H10ClF3S2/c7-2-1-3-11-4-5-12-6(8,9)10/h1-5H2
InChIKeyMWIBDRCNOFJXCU-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.73
LogP ≤ 53.60
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-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane?
The IUPAC name of 1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane (CID 116628331) is 1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane.
What is the SMILES notation for 1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane?
The canonical SMILES for 1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane is FC(F)(F)SCCSCCCCl.
What is the InChIKey of 1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane?
The InChIKey is MWIBDRCNOFJXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClF3S2/c7-2-1-3-11-4-5-12-6(8,9)10/h1-5H2.
What are the key properties of 1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane?
1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane has a molecular weight of 238.73 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane is sourced from PubChem (CID 116628331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).