trichloro(octyl)-λ4-sulfane

C8H17Cl3S — CID 129156705

IUPACtrichloro(octyl)-λ4-sulfane
SMILESCCCCCCCCS(Cl)(Cl)Cl
InChIInChI=1S/C8H17Cl3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3
InChIKeyBTWSPCNGZJKXSF-UHFFFAOYSA-N
MW251.65 g/mol
LogP5.61
Rot. Bonds7

About trichloro(octyl)-λ4-sulfane

trichloro(octyl)-λ4-sulfane (PubChem CID 129156705) has the molecular formula C8H17Cl3S and a molecular weight of 251.65 g/mol. Its IUPAC name is trichloro(octyl)-λ4-sulfane.

Molecular Properties

Compound Nametrichloro(octyl)-λ4-sulfane
PubChem CID129156705
Molecular FormulaC8H17Cl3S
Molecular Weight251.65 g/mol
Exact Mass250.01
IUPAC Nametrichloro(octyl)-λ4-sulfane
SMILESCCCCCCCCS(Cl)(Cl)Cl
InChIInChI=1S/C8H17Cl3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3
InChIKeyBTWSPCNGZJKXSF-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.65
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

dichloro-hexyl-methyl-λ4-sulfane
CID 142899698
heptane-1-sulfonyl chloride
CID 10878141
chloro-docosyl-diethyl-λ4-sulfane
CID 163231376
trihexyl(methyl)-λ4-sulfane
CID 138739733
heptyl(trimethyl)-λ4-sulfane
CID 155014090
dohexacontane
CID 522644
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341

Frequently Asked Questions

What is the IUPAC name of trichloro(octyl)-λ4-sulfane?
The IUPAC name of trichloro(octyl)-λ4-sulfane (CID 129156705) is trichloro(octyl)-λ4-sulfane.
What is the SMILES notation for trichloro(octyl)-λ4-sulfane?
The canonical SMILES for trichloro(octyl)-λ4-sulfane is CCCCCCCCS(Cl)(Cl)Cl.
What is the InChIKey of trichloro(octyl)-λ4-sulfane?
The InChIKey is BTWSPCNGZJKXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Cl3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3.
What are the key properties of trichloro(octyl)-λ4-sulfane?
trichloro(octyl)-λ4-sulfane has a molecular weight of 251.65 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trichloro(octyl)-λ4-sulfane is sourced from PubChem (CID 129156705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).