1,1,1-trichloro-2-(ethyldisulfanyl)butane

C6H11Cl3S2 — CID 166842417

IUPAC1,1,1-trichloro-2-(ethyldisulfanyl)butane
SMILESCCSSC(CC)C(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl3S2/c1-3-5(6(7,8)9)11-10-4-2/h5H,3-4H2,1-2H3
InChIKeyZAIHQJHNKRYQEI-UHFFFAOYSA-N
MW253.65 g/mol
LogP4.54
Rot. Bonds4

About 1,1,1-trichloro-2-(ethyldisulfanyl)butane

1,1,1-trichloro-2-(ethyldisulfanyl)butane (PubChem CID 166842417) has the molecular formula C6H11Cl3S2 and a molecular weight of 253.65 g/mol. Its IUPAC name is 1,1,1-trichloro-2-(ethyldisulfanyl)butane.

Molecular Properties

Compound Name1,1,1-trichloro-2-(ethyldisulfanyl)butane
PubChem CID166842417
Molecular FormulaC6H11Cl3S2
Molecular Weight253.65 g/mol
Exact Mass251.94
IUPAC Name1,1,1-trichloro-2-(ethyldisulfanyl)butane
SMILESCCSSC(CC)C(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl3S2/c1-3-5(6(7,8)9)11-10-4-2/h5H,3-4H2,1-2H3
InChIKeyZAIHQJHNKRYQEI-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane
CID 155048630
ethane;3-(ethyldisulfanyl)-2-methylpentane
CID 169267094
1,1-dichloro-1-(ethyldisulfanyl)ethane
CID 88757347
1-(ethyldisulfanyl)ethanamine
CID 89147377
1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane
CID 155242902
ethane;2-(ethyldisulfanyl)-3-methylbutane
CID 169266959
copper;(ethyldisulfanyl)ethane
CID 159600030
1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane
CID 150368887
3-[(ethyldisulfanyl)methyl]pentane
CID 118227078
pentakis(1,1,1-trichlorobutan-2-olate);vanadium
CID 19912798
2,2-dimethyl-3-methylsulfanylpentane
CID 123924936
2-(tert-butyldisulfanyl)-1,1,1-trichloro-3-methylpentane
CID 155048538

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-2-(ethyldisulfanyl)butane?
The IUPAC name of 1,1,1-trichloro-2-(ethyldisulfanyl)butane (CID 166842417) is 1,1,1-trichloro-2-(ethyldisulfanyl)butane.
What is the SMILES notation for 1,1,1-trichloro-2-(ethyldisulfanyl)butane?
The canonical SMILES for 1,1,1-trichloro-2-(ethyldisulfanyl)butane is CCSSC(CC)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-2-(ethyldisulfanyl)butane?
The InChIKey is ZAIHQJHNKRYQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl3S2/c1-3-5(6(7,8)9)11-10-4-2/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trichloro-2-(ethyldisulfanyl)butane?
1,1,1-trichloro-2-(ethyldisulfanyl)butane has a molecular weight of 253.65 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-2-(ethyldisulfanyl)butane is sourced from PubChem (CID 166842417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).